8-chloro-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-methylquinoline-4-carboxamide

• ChemBase编号: 344282
• 分子式: C19H20ClN3O2
• 平均质量: 357.834
• 单一同位素质量: 357.12440458
• SMILES: c1(c2c(nc(c1)C)c(Cl)ccc2)C(=O)NCC(c1occc1)N(C)C
• Canonical SMILES: CN(C(c1ccco1)CNC(=O)c1cc(C)nc2c1cccc2Cl)C
• InChI: InChI=1S/C19H20ClN3O2/c1-12-10-14(13-6-4-7-15(20)18(13)22-12)19(24)21-11-16(23(2)3)17-8-5-9-25-17/h4-10,16H,11H2,1-3H3,(H,21,24)
• InChIKey: XAVIGUDYAVWCON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-methylquinoline-4-carboxamide
• IUPAC传统名: 8-chloro-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-methylquinoline-4-carboxamide
• 别名: 8-chloro-N-[2-(dimethylamino)-2-(2-furyl)ethyl]-2-methylquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.006591
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.825406
• LogD (pH = 7.4): 2.457298
• Log P: 2.803763
• 摩尔折射率: 98.0435 cm^3
• 极化性: 38.77589 Å^3
• 极化表面积: 58.37 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: 1
• Log P: 2.71
• LOG S: -4.12
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5