4-(3-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}phenyl)-2-methylbutan-2-ol

• ChemBase编号: 545052
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)Cc2n(cnc2)CCC1
• Canonical SMILES: O=C(N1CCCn2c(C1)cnc2)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C19H25N3O2/c1-19(2,24)8-7-15-5-3-6-16(11-15)18(23)21-9-4-10-22-14-20-12-17(22)13-21/h3,5-6,11-12,14,24H,4,7-10,13H2,1-2H3
• InChIKey: PLUIVZCLVBOGKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}phenyl)-2-methylbutan-2-ol
• IUPAC传统名: 4-(3-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}phenyl)-2-methylbutan-2-ol
• 别名: 4-[3-(6,7-dihydro-5H-imidazo[1,5-a][1,4]diazepin-8(9H)-ylcarbonyl)phenyl]-2-methyl-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0972877
• LogD (pH = 7.4): 1.5399173
• Log P: 1.5723851
• 摩尔折射率: 95.3967 cm^3
• 极化性: 35.95069 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 1
• Log P: 0.34
• LOG S: -3.19
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4