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}ethyl)-2-methylbenzamide

• ChemBase编号: 336468
• 分子式: C24H29N5O3
• 平均质量: 435.51876
• 单一同位素质量: 435.22703981
• SMILES: c1(n2c(nn1)CCN(Cc1cc(c(cc1)O)OC)CC2)C(NC(=O)c1c(C)cccc1)C
• Canonical SMILES: COc1cc(ccc1O)CN1CCc2n(CC1)c(nn2)C(NC(=O)c1ccccc1C)C
• InChI: InChI=1S/C24H29N5O3/c1-16-6-4-5-7-19(16)24(31)25-17(2)23-27-26-22-10-11-28(12-13-29(22)23)15-18-8-9-20(30)21(14-18)32-3/h4-9,14,17,30H,10-13,15H2,1-3H3,(H,25,31)
• InChIKey: RUMDEUSQOQRWIQ-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}ethyl)-2-methylbenzamide
• 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}ethyl)-2-methylbenzamide
• 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]ethyl}-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 9.93298
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.09488206
• LogD (pH = 7.4): 1.8341551
• Log P: 2.4154294
• 摩尔折射率: 125.2323 cm^3
• 极化性: 46.70389 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: 0.93
• LOG S: -4.57
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 5