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

• ChemBase编号: 789294
• 分子式: C19H18ClN3O2
• 平均质量: 355.81812
• 单一同位素质量: 355.10875451
• SMILES: c1(c(=O)n(c(cc1)C)C)C(=O)N1Cc2c([nH]c3c2cccc3Cl)CC1
• Canonical SMILES: O=C(c1ccc(n(c1=O)C)C)N1CCc2c(C1)c1cccc(c1[nH]2)Cl
• InChI: InChI=1S/C19H18ClN3O2/c1-11-6-7-13(18(24)22(11)2)19(25)23-9-8-16-14(10-23)12-4-3-5-15(20)17(12)21-16/h3-7,21H,8-10H2,1-2H3
• InChIKey: BHBNDCSFAXQRBF-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}-1,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-{6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1,6-dimethylpyridin-2-one
• 别名: 3-[(6-chloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)carbonyl]-1,6-dimethyl-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): 1.828731
• LogD (pH = 7.4): 1.8287312
• Log P: 1.8287312
• 摩尔折射率: 100.2524 cm^3
• 极化性: 38.139698 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: 2.44
• LOG S: -3.88
• 极化表面积: 58.1 Å^2
• 可自由旋转的化学键: 1