N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-4-oxo-4H-chromene-2-carboxamide

• ChemBase编号: 396177
• 分子式: C18H17N3O3
• 平均质量: 323.34588
• 单一同位素质量: 323.12699142
• SMILES: c1(cc(=O)c2c(o1)cccc2)C(=O)NCCNc1nccc(c1)C
• Canonical SMILES: Cc1ccnc(c1)NCCNC(=O)c1cc(=O)c2c(o1)cccc2
• InChI: InChI=1S/C18H17N3O3/c1-12-6-7-19-17(10-12)20-8-9-21-18(23)16-11-14(22)13-4-2-3-5-15(13)24-16/h2-7,10-11H,8-9H2,1H3,(H,19,20)(H,21,23)
• InChIKey: CFMYSYROUKMFAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-4-oxo-4H-chromene-2-carboxamide
• IUPAC传统名: N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-4-oxochromene-2-carboxamide
• 别名: N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-4-oxo-4H-chromene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.934699
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5216821
• LogD (pH = 7.4): 1.5845383
• Log P: 1.878546
• 摩尔折射率: 92.7929 cm^3
• 极化性: 33.949814 Å^3
• 极化表面积: 80.32 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: 2
• Log P: 1.32
• LOG S: -2.69
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 5