N-[(7-{[4-(dimethylamino)phenyl]methyl}-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: 374913
• 分子式: C23H30N6O3
• 平均质量: 438.5227
• 单一同位素质量: 438.23793885
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(N(C)C)cc1)CNC(=O)c1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1nnc2n1CCN(CC2)Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C23H30N6O3/c1-27(2)18-6-4-17(5-7-18)15-28-11-10-21-25-26-22(29(21)13-12-28)14-24-23(30)20-9-8-19(32-20)16-31-3/h4-9H,10-16H2,1-3H3,(H,24,30)
• InChIKey: PSHWXEDMFMQWSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-{[4-(dimethylamino)phenyl]methyl}-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-{[4-(dimethylamino)phenyl]methyl}-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-[4-(dimethylamino)benzyl]-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: 13.719332
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8402647
• LogD (pH = 7.4): 2.2933474E-4
• Log P: 0.7585486
• 摩尔折射率: 125.5172 cm^3
• 极化性: 46.05931 Å^3
• 极化表面积: 88.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.4
• LOG S: -4.33
• 极化表面积: 88.66 Å^2
• 可自由旋转的化学键: 6