3-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 563328
• 分子式: C18H16ClN3O2
• 平均质量: 341.79154
• 单一同位素质量: 341.09310445
• SMILES: c1(C(=O)N2Cc3c([nH]c4c3cccc4Cl)CC2)c(=O)n(ccc1)C
• Canonical SMILES: Clc1cccc2c1[nH]c1c2CN(CC1)C(=O)c1cccn(c1=O)C
• InChI: InChI=1S/C18H16ClN3O2/c1-21-8-3-5-12(17(21)23)18(24)22-9-7-15-13(10-22)11-4-2-6-14(19)16(11)20-15/h2-6,8,20H,7,9-10H2,1H3
• InChIKey: IHBWKLKGEIFPNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-{6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1-methylpyridin-2-one
• 别名: 3-[(6-chloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)carbonyl]-1-methyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 14.427175
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6266582
• LogD (pH = 7.4): 1.6266584
• Log P: 1.6266586
• 摩尔折射率: 94.4333 cm^3
• 极化性: 36.299057 Å^3
• 极化表面积: 56.41 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: 1
• Log P: 1.85
• LOG S: -3.27
• 极化表面积: 58.1 Å^2
• 可自由旋转的化学键: 1