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

• ChemBase编号: 641594
• 分子式: C26H31N5O5
• 平均质量: 493.55484
• 单一同位素质量: 493.23251912
• SMILES: c1(n2c(nn1)CCN(C(=O)CCC(=O)c1ccc(cc1)OC)CC2)C(NC(=O)c1cocc1)C(C)C
• Canonical SMILES: COc1ccc(cc1)C(=O)CCC(=O)N1CCn2c(CC1)nnc2C(C(C)C)NC(=O)c1ccoc1
• InChI: InChI=1S/C26H31N5O5/c1-17(2)24(27-26(34)19-11-15-36-16-19)25-29-28-22-10-12-30(13-14-31(22)25)23(33)9-8-21(32)18-4-6-20(35-3)7-5-18/h4-7,11,15-17,24H,8-10,12-14H2,1-3H3,(H,27,34)
• InChIKey: WSHGEPBHIUXLBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.9371
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3147857
• LogD (pH = 7.4): 1.3148363
• Log P: 1.314837
• 摩尔折射率: 134.0882 cm^3
• 极化性: 50.364086 Å^3
• 极化表面积: 119.56 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: 1.07
• LOG S: -4.29
• 极化表面积: 119.56 Å^2
• 可自由旋转的化学键: 7