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

• ChemBase编号: 793227
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: c1(C(=O)N2Cc3n(cnc3)CCC2)oc2c(c1C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C18H19N3O2/c1-12-4-5-15-13(2)17(23-16(15)8-12)18(22)20-6-3-7-21-11-19-9-14(21)10-20/h4-5,8-9,11H,3,6-7,10H2,1-2H3
• InChIKey: QAANAUWXUJIDHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5402254
• LogD (pH = 7.4): 1.9828535
• Log P: 2.0153205
• 摩尔折射率: 88.9688 cm^3
• 极化性: 34.11306 Å^3
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.99
• LOG S: -2.3
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 1