N-(1-{7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-2-methylfuran-3-carboxamide

• ChemBase编号: 411644
• 分子式: C23H28ClN5O4
• 平均质量: 473.95252
• 单一同位素质量: 473.18298208
• SMILES: c1(n2c(nn1)CCN(Cc1c(cc(c(c1)OC)OC)Cl)CC2)C(NC(=O)c1c(occ1)C)C
• Canonical SMILES: COc1cc(CN2CCc3n(CC2)c(nn3)C(NC(=O)c2ccoc2C)C)c(cc1OC)Cl
• InChI: InChI=1S/C23H28ClN5O4/c1-14(25-23(30)17-6-10-33-15(17)2)22-27-26-21-5-7-28(8-9-29(21)22)13-16-11-19(31-3)20(32-4)12-18(16)24/h6,10-12,14H,5,7-9,13H2,1-4H3,(H,25,30)
• InChIKey: TWQKPXQFPWKMEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-2-methylfuran-3-carboxamide
• IUPAC传统名: N-(1-{7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-2-methylfuran-3-carboxamide
• 别名: N-{1-[7-(2-chloro-4,5-dimethoxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-2-methyl-3-furamide

理论计算性质

JChem

• Acid pKa: 14.446304
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.19493993
• LogD (pH = 7.4): 1.5121216
• Log P: 1.9917535
• 摩尔折射率: 127.1413 cm^3
• 极化性: 47.433086 Å^3
• 极化表面积: 94.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.37
• LOG S: -4.29
• 极化表面积: 94.65 Å^2
• 可自由旋转的化学键: 5