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

• ChemBase编号: 555566
• 分子式: C21H31N5O3
• 平均质量: 401.50254
• 单一同位素质量: 401.24268988
• SMILES: c1(n2c(nn1)CCN(Cc1c(ccc(c1)OC)O)CC2)C(NC(=O)CC)C(C)C
• Canonical SMILES: CCC(=O)NC(c1nnc2n1CCN(CC2)Cc1cc(OC)ccc1O)C(C)C
• InChI: InChI=1S/C21H31N5O3/c1-5-19(28)22-20(14(2)3)21-24-23-18-8-9-25(10-11-26(18)21)13-15-12-16(29-4)6-7-17(15)27/h6-7,12,14,20,27H,5,8-11,13H2,1-4H3,(H,22,28)
• InChIKey: ZJURJPIZGIEECE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.280709
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1066501
• LogD (pH = 7.4): 0.6461464
• Log P: 1.2758164
• 摩尔折射率: 113.1431 cm^3
• 极化性: 42.934616 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: 0.55
• LOG S: -2.83
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 4