2,8-dimethyl-N-[3-(pyridin-3-yl)propyl]quinoline-4-carboxamide

• ChemBase编号: 380062
• 分子式: C20H21N3O
• 平均质量: 319.40024
• 单一同位素质量: 319.16846231
• SMILES: c1(c2c(nc(c1)C)c(ccc2)C)C(=O)NCCCc1cnccc1
• Canonical SMILES: Cc1cc(C(=O)NCCCc2cccnc2)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C20H21N3O/c1-14-6-3-9-17-18(12-15(2)23-19(14)17)20(24)22-11-5-8-16-7-4-10-21-13-16/h3-4,6-7,9-10,12-13H,5,8,11H2,1-2H3,(H,22,24)
• InChIKey: HRFCNZBOSCZRQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,8-dimethyl-N-[3-(pyridin-3-yl)propyl]quinoline-4-carboxamide
• IUPAC传统名: 2,8-dimethyl-N-[3-(pyridin-3-yl)propyl]quinoline-4-carboxamide
• 别名: 2,8-dimethyl-N-(3-pyridin-3-ylpropyl)quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.271562
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.993306
• LogD (pH = 7.4): 3.0886538
• Log P: 3.090039
• 摩尔折射率: 95.3988 cm^3
• 极化性: 37.56341 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.47
• LOG S: -3.19
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 5