N-[(6-chloropyridin-3-yl)methyl]-N,1,6-trimethyl-4-oxo-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 414350
• 分子式: C19H18ClN3O2
• 平均质量: 355.81812
• 单一同位素质量: 355.10875451
• SMILES: c1(c(=O)c2c(n(c1)C)ccc(c2)C)C(=O)N(Cc1cnc(Cl)cc1)C
• Canonical SMILES: Cc1ccc2c(c1)c(=O)c(cn2C)C(=O)N(Cc1ccc(nc1)Cl)C
• InChI: InChI=1S/C19H18ClN3O2/c1-12-4-6-16-14(8-12)18(24)15(11-22(16)2)19(25)23(3)10-13-5-7-17(20)21-9-13/h4-9,11H,10H2,1-3H3
• InChIKey: OLMNRARWTWWAMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-chloropyridin-3-yl)methyl]-N,1,6-trimethyl-4-oxo-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: N-[(6-chloropyridin-3-yl)methyl]-N,1,6-trimethyl-4-oxoquinoline-3-carboxamide
• 别名: N-[(6-chloropyridin-3-yl)methyl]-N,1,6-trimethyl-4-oxo-1,4-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8579385
• LogD (pH = 7.4): 2.8579586
• Log P: 2.8579588
• 摩尔折射率: 100.3064 cm^3
• 极化性: 37.03805 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.44
• LOG S: -3.02
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3