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

• ChemBase编号: 383698
• 分子式: C24H29N5O2
• 平均质量: 419.51936
• 单一同位素质量: 419.23212519
• SMILES: n12c(nnc1CCN(Cc1cc(cc(c1)C)C)CC2)CNC(=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)NCc1nnc2n1CCN(CC2)Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C24H29N5O2/c1-17-12-18(2)14-19(13-17)16-28-9-8-22-26-27-23(29(22)11-10-28)15-25-24(30)20-6-4-5-7-21(20)31-3/h4-7,12-14H,8-11,15-16H2,1-3H3,(H,25,30)
• InChIKey: AWWMBERWQGYYEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.993461
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.1644334
• LogD (pH = 7.4): 1.9321375
• Log P: 2.6636517
• 摩尔折射率: 123.7987 cm^3
• 极化性: 46.015068 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 2.41
• LOG S: -5.01
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5