3-benzyl-7-[4-(2,5-dimethoxybenzoyl)benzoyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase编号: 473482
• 分子式: C29H28N4O4
• 平均质量: 496.55702
• 单一同位素质量: 496.2110554
• SMILES: n12c(nnc1CCN(C(=O)c1ccc(C(=O)c3c(ccc(c3)OC)OC)cc1)CC2)Cc1ccccc1
• Canonical SMILES: COc1ccc(c(c1)C(=O)c1ccc(cc1)C(=O)N1CCn2c(CC1)nnc2Cc1ccccc1)OC
• InChI: InChI=1S/C29H28N4O4/c1-36-23-12-13-25(37-2)24(19-23)28(34)21-8-10-22(11-9-21)29(35)32-15-14-26-30-31-27(33(26)17-16-32)18-20-6-4-3-5-7-20/h3-13,19H,14-18H2,1-2H3
• InChIKey: NLADXNOTZFIXIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-7-[4-(2,5-dimethoxybenzoyl)benzoyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 3-benzyl-7-[4-(2,5-dimethoxybenzoyl)benzoyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: {4-[(3-benzyl-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)carbonyl]phenyl}(2,5-dimethoxyphenyl)methanone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.380219
• LogD (pH = 7.4): 3.380531
• Log P: 3.3805351
• 摩尔折射率: 142.332 cm^3
• 极化性: 53.365982 Å^3
• 极化表面积: 86.55 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: 0
• Log P: 2.61
• LOG S: -5.12
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 5