3-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-6,8-dimethyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 778546
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2C)C)CN1Cc2n(cnc2)CCC1
• Canonical SMILES: Cc1cc(C)c2c(c1)cc(c(=O)[nH]2)CN1CCCn2c(C1)cnc2
• InChI: InChI=1S/C19H22N4O/c1-13-6-14(2)18-15(7-13)8-16(19(24)21-18)10-22-4-3-5-23-12-20-9-17(23)11-22/h6-9,12H,3-5,10-11H2,1-2H3,(H,21,24)
• InChIKey: YOGKVVANELJWSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-6,8-dimethyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-6,8-dimethyl-1H-quinolin-2-one
• 别名: 3-(6,7-dihydro-5H-imidazo[1,5-a][1,4]diazepin-8(9H)-ylmethyl)-6,8-dimethylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.025716
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.110549234
• LogD (pH = 7.4): 1.7640307
• Log P: 2.0856261
• 摩尔折射率: 98.4582 cm^3
• 极化性: 36.010242 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.4
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 2