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

• ChemBase编号: 516190
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: c1(n2c(nn1)CCN(Cc1c(cc(cc1)O)OC)CC2)C(NC(=O)C(C)C)C
• Canonical SMILES: COc1cc(O)ccc1CN1CCc2n(CC1)c(nn2)C(NC(=O)C(C)C)C
• InChI: InChI=1S/C20H29N5O3/c1-13(2)20(27)21-14(3)19-23-22-18-7-8-24(9-10-25(18)19)12-15-5-6-16(26)11-17(15)28-4/h5-6,11,13-14,26H,7-10,12H2,1-4H3,(H,21,27)
• InChIKey: ZQVKKIATHUPYRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.449583
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.6176142
• LogD (pH = 7.4): 0.9790095
• Log P: 1.2913556
• 摩尔折射率: 108.722 cm^3
• 极化性: 41.098488 Å^3
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.01
• LOG S: -2.87
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 4