N-[(6-chloropyridin-3-yl)methyl]-7-fluoro-N,2-dimethylquinoline-4-carboxamide

• ChemBase编号: 843541
• 分子式: C18H15ClFN3O
• 平均质量: 343.7826032
• 单一同位素质量: 343.08876802
• SMILES: c1(C(=O)N(Cc2cnc(Cl)cc2)C)c2c(nc(c1)C)cc(cc2)F
• Canonical SMILES: Clc1ccc(cn1)CN(C(=O)c1cc(C)nc2c1ccc(c2)F)C
• InChI: InChI=1S/C18H15ClFN3O/c1-11-7-15(14-5-4-13(20)8-16(14)22-11)18(24)23(2)10-12-3-6-17(19)21-9-12/h3-9H,10H2,1-2H3
• InChIKey: PNCLVSLROOZFOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-chloropyridin-3-yl)methyl]-7-fluoro-N,2-dimethylquinoline-4-carboxamide
• IUPAC传统名: N-[(6-chloropyridin-3-yl)methyl]-7-fluoro-N,2-dimethylquinoline-4-carboxamide
• 别名: N-[(6-chloro-3-pyridinyl)methyl]-7-fluoro-N,2-dimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0328345
• LogD (pH = 7.4): 3.033973
• Log P: 3.0339875
• 摩尔折射率: 91.9808 cm^3
• 极化性: 35.502354 Å^3
• 极化表面积: 46.09 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: 2.12
• LOG S: -3.52
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3