N-[(2-chloropyridin-3-yl)methyl]-8-fluoro-N-methylquinoline-2-carboxamide

• ChemBase编号: 787004
• 分子式: C17H13ClFN3O
• 平均质量: 329.7560232
• 单一同位素质量: 329.07311795
• SMILES: n1c(C(=O)N(Cc2c(nccc2)Cl)C)ccc2c1c(F)ccc2
• Canonical SMILES: CN(C(=O)c1ccc2c(n1)c(F)ccc2)Cc1cccnc1Cl
• InChI: InChI=1S/C17H13ClFN3O/c1-22(10-12-5-3-9-20-16(12)18)17(23)14-8-7-11-4-2-6-13(19)15(11)21-14/h2-9H,10H2,1H3
• InChIKey: MPUHKVSQTOJKHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloropyridin-3-yl)methyl]-8-fluoro-N-methylquinoline-2-carboxamide
• IUPAC传统名: N-[(2-chloropyridin-3-yl)methyl]-8-fluoro-N-methylquinoline-2-carboxamide
• 别名: N-[(2-chloro-3-pyridinyl)methyl]-8-fluoro-N-methyl-2-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.288457
• LogD (pH = 7.4): 3.2884676
• Log P: 3.2884676
• 摩尔折射率: 87.0173 cm^3
• 极化性: 33.754486 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: 1.77
• LOG S: -3.12
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3