8-(2,3,4-trimethoxybenzoyl)-5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine

• ChemBase编号: 721257
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: c1(C(=O)N2Cc3n(cnc3)CCC2)c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)C(=O)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C17H21N3O4/c1-22-14-6-5-13(15(23-2)16(14)24-3)17(21)19-7-4-8-20-11-18-9-12(20)10-19/h5-6,9,11H,4,7-8,10H2,1-3H3
• InChIKey: APZHROAPOPSCQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,3,4-trimethoxybenzoyl)-5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine
• IUPAC传统名: 8-(2,3,4-trimethoxybenzoyl)-5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine
• 别名: 8-(2,3,4-trimethoxybenzoyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.038757887
• LogD (pH = 7.4): 0.40387177
• Log P: 0.43633953
• 摩尔折射率: 89.5574 cm^3
• 极化性: 33.805237 Å^3
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.04
• LOG S: -2.5
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 4