N-(3-methyl-1-{7-[(2,4,6-trimethoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)acetamide

• ChemBase ID: 541436
• Molecular Formular: C23H35N5O4
• Molecular Mass: 445.5551
• Monoisotopic Mass: 445.26890463
• SMILES: c1(n2c(nn1)CCN(Cc1c(cc(cc1OC)OC)OC)CC2)C(NC(=O)C)CC(C)C
• Canonical SMILES: COc1cc(OC)c(c(c1)OC)CN1CCn2c(CC1)nnc2C(NC(=O)C)CC(C)C
• InChI: InChI=1S/C23H35N5O4/c1-15(2)11-19(24-16(3)29)23-26-25-22-7-8-27(9-10-28(22)23)14-18-20(31-5)12-17(30-4)13-21(18)32-6/h12-13,15,19H,7-11,14H2,1-6H3,(H,24,29)
• InChIKey: LNGRAYYPEVEJJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methyl-1-{7-[(2,4,6-trimethoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)acetamide
• IUPAC Traditional name: N-(3-methyl-1-{7-[(2,4,6-trimethoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)acetamide
• Synonyms: N-{3-methyl-1-[7-(2,4,6-trimethoxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.68124
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.21882415
• LogD (pH = 7.4): 1.14477
• Log P: 1.2901664
• Molar Refractivity: 124.1397 cm^3
• Polarizability: 47.37616 Å^3
• Polar Surface Area: 90.74 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.17
• LOG S: -3.11
• Polar Surface Area: 90.74 Å^2
• Rotatable Bonds: 5