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

• ChemBase编号: 562270
• 分子式: C28H37N5O3
• 平均质量: 491.62508
• 单一同位素质量: 491.28964007
• SMILES: c1(n2c(nn1)CCN(Cc1c(cc(cc1)OC)O)CC2)C(NC(=O)c1cc(cc(c1)C)C)CC(C)C
• Canonical SMILES: COc1ccc(c(c1)O)CN1CCc2n(CC1)c(nn2)C(NC(=O)c1cc(C)cc(c1)C)CC(C)C
• InChI: InChI=1S/C28H37N5O3/c1-18(2)12-24(29-28(35)22-14-19(3)13-20(4)15-22)27-31-30-26-8-9-32(10-11-33(26)27)17-21-6-7-23(36-5)16-25(21)34/h6-7,13-16,18,24,34H,8-12,17H2,1-5H3,(H,29,35)
• InChIKey: JKEGUARSIZKIEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.019015
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4405037
• LogD (pH = 7.4): 3.1647413
• Log P: 3.5676925
• 摩尔折射率: 143.9471 cm^3
• 极化性: 53.984528 Å^3
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 3.43
• LOG S: -5.64
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 6