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

• ChemBase编号: 414182
• 分子式: C21H31N5O3
• 平均质量: 401.50254
• 单一同位素质量: 401.24268988
• SMILES: c1(n2c(nn1)CCN(Cc1cc(c(cc1)O)OC)CC2)C(NC(=O)C)CC(C)C
• Canonical SMILES: COc1cc(ccc1O)CN1CCc2n(CC1)c(nn2)C(NC(=O)C)CC(C)C
• InChI: InChI=1S/C21H31N5O3/c1-14(2)11-17(22-15(3)27)21-24-23-20-7-8-25(9-10-26(20)21)13-16-5-6-18(28)19(12-16)29-4/h5-6,12,14,17,28H,7-11,13H2,1-4H3,(H,22,27)
• InChIKey: WSQFPLDWERIREO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(4-hydroxy-3-methoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)acetamide
• IUPAC传统名: N-(1-{7-[(4-hydroxy-3-methoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)acetamide
• 别名: N-{1-[7-(4-hydroxy-3-methoxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}acetamide

理论计算性质

JChem

• Acid pKa: 9.932656
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0185784
• LogD (pH = 7.4): 0.7206869
• Log P: 1.3019437
• 摩尔折射率: 113.1942 cm^3
• 极化性: 42.936787 Å^3
• 极化表面积: 92.51 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: 7
• 质子供体: 2
• Log P: 0.35
• LOG S: -3.29
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 5