4-methoxy-N-[2-(7-{[5-(methoxymethyl)furan-2-yl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]benzamide

• ChemBase ID: 674423
• Molecular Formular: C23H29N5O4
• Molecular Mass: 439.50746
• Monoisotopic Mass: 439.22195443
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)OC)CCN(Cc1oc(cc1)COC)CC2
• Canonical SMILES: COCc1ccc(o1)CN1CCn2c(CC1)nnc2CCNC(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C23H29N5O4/c1-30-16-20-8-7-19(32-20)15-27-12-10-22-26-25-21(28(22)14-13-27)9-11-24-23(29)17-3-5-18(31-2)6-4-17/h3-8H,9-16H2,1-2H3,(H,24,29)
• InChIKey: QDVSEAWFCOMIIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-N-[2-(7-{[5-(methoxymethyl)furan-2-yl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]benzamide
• IUPAC Traditional name: 4-methoxy-N-[2-(7-{[5-(methoxymethyl)furan-2-yl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]benzamide
• Synonyms: 4-methoxy-N-[2-(7-{[5-(methoxymethyl)-2-furyl]methyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.072066
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.320644
• LogD (pH = 7.4): 0.34043294
• Log P: 0.72984624
• Molar Refractivity: 122.2512 cm^3
• Polarizability: 45.600872 Å^3
• Polar Surface Area: 94.65 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: 0.18
• LOG S: -4.01
• Polar Surface Area: 94.65 Å^2
• Rotatable Bonds: 7