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

• ChemBase编号: 536446
• 分子式: C25H33N5O4
• 平均质量: 467.56062
• 单一同位素质量: 467.25325456
• SMILES: c1(n2c(nn1)CCN(Cc1cc(cc(c1)OC)OC)CC2)C(NC(=O)c1occc1)CC(C)C
• Canonical SMILES: COc1cc(CN2CCc3n(CC2)c(nn3)C(NC(=O)c2ccco2)CC(C)C)cc(c1)OC
• InChI: InChI=1S/C25H33N5O4/c1-17(2)12-21(26-25(31)22-6-5-11-34-22)24-28-27-23-7-8-29(9-10-30(23)24)16-18-13-19(32-3)15-20(14-18)33-4/h5-6,11,13-15,17,21H,7-10,12,16H2,1-4H3,(H,26,31)
• InChIKey: FWMQSGNHWDBTLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.983333
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.07849252
• LogD (pH = 7.4): 1.8110293
• Log P: 2.3622587
• 摩尔折射率: 130.7379 cm^3
• 极化性: 49.267723 Å^3
• 极化表面积: 94.65 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: 8
• 质子供体: 1
• Log P: 2.23
• LOG S: -4.16
• 极化表面积: 94.65 Å^2
• 可自由旋转的化学键: 6