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

• ChemBase编号: 344995
• 分子式: C15H16ClN3O
• 平均质量: 289.76004
• 单一同位素质量: 289.09818983
• SMILES: N1(C(=O)c2cc(c(cc2)C)Cl)Cc2n(cnc2)CCC1
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)C)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C15H16ClN3O/c1-11-3-4-12(7-14(11)16)15(20)18-5-2-6-19-10-17-8-13(19)9-18/h3-4,7-8,10H,2,5-6,9H2,1H3
• InChIKey: MZOLDKCKALKJPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-chloro-4-methylbenzoyl)-5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine
• IUPAC传统名: 8-(3-chloro-4-methylbenzoyl)-5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine
• 别名: 8-(3-chloro-4-methylbenzoyl)-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): 1.5517219
• LogD (pH = 7.4): 1.9943516
• Log P: 2.0268195
• 摩尔折射率: 80.0138 cm^3
• 极化性: 29.847677 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 1.24
• LOG S: -2.37
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 1