3-(2-chlorophenyl)-4-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-5-methyl-1,2-oxazole

• ChemBase编号: 474774
• 分子式: C18H17ClN4O2
• 平均质量: 356.80618
• 单一同位素质量: 356.10400348
• SMILES: c1(c(noc1C)c1c(Cl)cccc1)C(=O)N1Cc2n(cnc2)CCC1
• Canonical SMILES: O=C(c1c(C)onc1c1ccccc1Cl)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C18H17ClN4O2/c1-12-16(17(21-25-12)14-5-2-3-6-15(14)19)18(24)22-7-4-8-23-11-20-9-13(23)10-22/h2-3,5-6,9,11H,4,7-8,10H2,1H3
• InChIKey: FGQVWRBMQFWEHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-4-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-5-methyl-1,2-oxazole
• IUPAC传统名: 3-(2-chlorophenyl)-4-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-5-methyl-1,2-oxazole
• 别名: 8-{[3-(2-chlorophenyl)-5-methyl-4-isoxazolyl]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: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6354825
• LogD (pH = 7.4): 2.0781126
• Log P: 2.1105804
• 摩尔折射率: 96.3285 cm^3
• 极化性: 36.804092 Å^3
• 极化表面积: 64.16 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: 4
• 质子供体: 0
• Log P: 0.09
• LOG S: -3.19
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 2