3-methoxy-N-(1-{7-[2-(4-methoxyphenoxy)acetyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)propanamide

• ChemBase ID: 762387
• Molecular Formular: C24H35N5O5
• Molecular Mass: 473.5652
• Monoisotopic Mass: 473.26381925
• SMILES: c1(n2c(nn1)CCN(C(=O)COc1ccc(cc1)OC)CC2)C(NC(=O)CCOC)CC(C)C
• Canonical SMILES: COCCC(=O)NC(c1nnc2n1CCN(CC2)C(=O)COc1ccc(cc1)OC)CC(C)C
• InChI: InChI=1S/C24H35N5O5/c1-17(2)15-20(25-22(30)10-14-32-3)24-27-26-21-9-11-28(12-13-29(21)24)23(31)16-34-19-7-5-18(33-4)6-8-19/h5-8,17,20H,9-16H2,1-4H3,(H,25,30)
• InChIKey: MCCVPJNFDYEWMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-N-(1-{7-[2-(4-methoxyphenoxy)acetyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)propanamide
• IUPAC Traditional name: 3-methoxy-N-(1-{7-[2-(4-methoxyphenoxy)acetyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)propanamide
• Synonyms: 3-methoxy-N-(1-{7-[(4-methoxyphenoxy)acetyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.812302
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.6876734
• LogD (pH = 7.4): 0.6877228
• Log P: 0.68772495
• Molar Refractivity: 127.9868 cm^3
• Polarizability: 49.10708 Å^3
• Polar Surface Area: 107.81 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 0.67
• LOG S: -3.65
• Polar Surface Area: 107.81 Å^2
• Rotatable Bonds: 8