8-chloro-N-(3-hydroxypropyl)-N-(pyridin-3-ylmethyl)quinoline-2-carboxamide

• ChemBase编号: 488866
• 分子式: C19H18ClN3O2
• 平均质量: 355.81812
• 单一同位素质量: 355.10875451
• SMILES: n1c(C(=O)N(Cc2cnccc2)CCCO)ccc2c1c(Cl)ccc2
• Canonical SMILES: OCCCN(C(=O)c1ccc2c(n1)c(Cl)ccc2)Cc1cccnc1
• InChI: InChI=1S/C19H18ClN3O2/c20-16-6-1-5-15-7-8-17(22-18(15)16)19(25)23(10-3-11-24)13-14-4-2-9-21-12-14/h1-2,4-9,12,24H,3,10-11,13H2
• InChIKey: ZPUSMLDRDSTHGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-N-(3-hydroxypropyl)-N-(pyridin-3-ylmethyl)quinoline-2-carboxamide
• IUPAC传统名: 8-chloro-N-(3-hydroxypropyl)-N-(pyridin-3-ylmethyl)quinoline-2-carboxamide
• 别名: 8-chloro-N-(3-hydroxypropyl)-N-(pyridin-3-ylmethyl)quinoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.9324875
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2231834
• LogD (pH = 7.4): 2.294437
• Log P: 2.2954464
• 摩尔折射率: 96.8973 cm^3
• 极化性: 38.34497 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.83
• LOG S: -1.2
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 6