8-chloro-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methylquinoline-2-carboxamide

• ChemBase编号: 860091
• 分子式: C19H18ClN3O2
• 平均质量: 355.81812
• 单一同位素质量: 355.10875451
• SMILES: n1c(C(=O)N(C(c2ncccc2)COC)C)ccc2c1c(Cl)ccc2
• Canonical SMILES: COCC(N(C(=O)c1ccc2c(n1)c(Cl)ccc2)C)c1ccccn1
• InChI: InChI=1S/C19H18ClN3O2/c1-23(17(12-25-2)15-8-3-4-11-21-15)19(24)16-10-9-13-6-5-7-14(20)18(13)22-16/h3-11,17H,12H2,1-2H3
• InChIKey: WTCACBHZJPKFHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methylquinoline-2-carboxamide
• IUPAC传统名: 8-chloro-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methylquinoline-2-carboxamide
• 别名: 8-chloro-N-(2-methoxy-1-pyridin-2-ylethyl)-N-methylquinoline-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1596959
• LogD (pH = 7.4): 3.1718836
• Log P: 3.1720412
• 摩尔折射率: 96.0062 cm^3
• 极化性: 38.417873 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 1.37
• LOG S: -1.66
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5