N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-4-oxo-4H-chromene-2-carboxamide

• ChemBase编号: 659663
• 分子式: C19H18N2O3
• 平均质量: 322.35782
• 单一同位素质量: 322.13174245
• SMILES: c1(cc(=O)c2c(o1)cccc2)C(=O)N(Cc1ncc(cc1)CC)C
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)c1cc(=O)c2c(o1)cccc2)C
• InChI: InChI=1S/C19H18N2O3/c1-3-13-8-9-14(20-11-13)12-21(2)19(23)18-10-16(22)15-6-4-5-7-17(15)24-18/h4-11H,3,12H2,1-2H3
• InChIKey: YNCXGOMSWNWXCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-4-oxo-4H-chromene-2-carboxamide
• IUPAC传统名: N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-4-oxochromene-2-carboxamide
• 别名: N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-4-oxo-4H-chromene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.100576
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4349499
• LogD (pH = 7.4): 2.4831262
• Log P: 2.4837792
• 摩尔折射率: 91.7847 cm^3
• 极化性: 34.64027 Å^3
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.43
• LOG S: -1.47
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 4