N-({7-[(2-chloro-3,4-dimethoxyphenyl)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: 411465
• 分子式: C23H28ClN5O5
• 平均质量: 489.95192
• 单一同位素质量: 489.1778967
• SMILES: n12c(nnc1CCN(Cc1c(c(c(cc1)OC)OC)Cl)CC2)CNC(=O)c1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1nnc2n1CCN(CC2)Cc1ccc(c(c1Cl)OC)OC
• InChI: InChI=1S/C23H28ClN5O5/c1-31-14-16-5-7-18(34-16)23(30)25-12-20-27-26-19-8-9-28(10-11-29(19)20)13-15-4-6-17(32-2)22(33-3)21(15)24/h4-7H,8-14H2,1-3H3,(H,25,30)
• InChIKey: XRAJACLZRXFGEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(2-chloro-3,4-dimethoxyphenyl)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-[(2-chloro-3,4-dimethoxyphenyl)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-(2-chloro-3,4-dimethoxybenzyl)-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: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.2809329
• LogD (pH = 7.4): 0.43559623
• Log P: 0.9392069
• 摩尔折射率: 128.8198 cm^3
• 极化性: 48.26142 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: 0.45
• LOG S: -3.73
• 极化表面积: 103.88 Å^2
• 可自由旋转的化学键: 6