N-({7-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-5-(methoxymethyl)furan-2-carboxamide

• ChemBase编号: 525608
• 分子式: C25H31N5O5
• 平均质量: 481.54414
• 单一同位素质量: 481.23251912
• SMILES: n12c(nnc1CCN(CC2)CC(Cc1cc2c(OCO2)cc1)C)CNC(=O)c1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1nnc2n1CCN(CC2)CC(Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C25H31N5O5/c1-17(11-18-3-5-20-22(12-18)34-16-33-20)14-29-8-7-23-27-28-24(30(23)10-9-29)13-26-25(31)21-6-4-19(35-21)15-32-2/h3-6,12,17H,7-11,13-16H2,1-2H3,(H,26,31)
• InChIKey: ORPBCJAHSUOKQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-5-(methoxymethyl)furan-2-carboxamide
• IUPAC传统名: N-({7-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-5-(methoxymethyl)furan-2-carboxamide
• 别名: N-({7-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-5-(methoxymethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.719338
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.6085691
• LogD (pH = 7.4): 0.114065945
• Log P: 1.371941
• 摩尔折射率: 130.6831 cm^3
• 极化性: 49.190243 Å^3
• 极化表面积: 103.88 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 1
• Log P: 0.77
• LOG S: -3.86
• 极化表面积: 103.88 Å^2
• 可自由旋转的化学键: 8