N-(1-{7-[(4-hydroxy-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: 359872
• 分子式: C25H33N5O5
• 平均质量: 483.56002
• 单一同位素质量: 483.24816918
• SMILES: c1(n2c(nn1)CCN(Cc1cc(c(c(c1)OC)O)OC)CC2)C(NC(=O)c1occc1)CC(C)C
• Canonical SMILES: COc1cc(CN2CCc3n(CC2)c(nn3)C(NC(=O)c2ccco2)CC(C)C)cc(c1O)OC
• InChI: InChI=1S/C25H33N5O5/c1-16(2)12-18(26-25(32)19-6-5-11-35-19)24-28-27-22-7-8-29(9-10-30(22)24)15-17-13-20(33-3)23(31)21(14-17)34-4/h5-6,11,13-14,16,18,31H,7-10,12,15H2,1-4H3,(H,26,32)
• InChIKey: KXAYSBMDYWGZCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(4-hydroxy-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-[(4-hydroxy-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-(4-hydroxy-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: 9.335436
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.17192493
• LogD (pH = 7.4): 1.5419854
• Log P: 1.8666359
• 摩尔折射率: 132.7188 cm^3
• 极化性: 49.90308 Å^3
• 极化表面积: 114.88 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: 2
• Log P: 1.19
• LOG S: -4.05
• 极化表面积: 114.88 Å^2
• 可自由旋转的化学键: 6