N-(2-{[(6,8-dimethyl-2-oxo-2H-chromen-4-yl)methyl]amino}ethyl)pyridine-3-carboxamide

• ChemBase编号: 720198
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c12c(c(cc(=O)o1)CNCCNC(=O)c1cnccc1)cc(cc2C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(CNCCNC(=O)c1cccnc1)cc(=O)o2
• InChI: InChI=1S/C20H21N3O3/c1-13-8-14(2)19-17(9-13)16(10-18(24)26-19)12-22-6-7-23-20(25)15-4-3-5-21-11-15/h3-5,8-11,22H,6-7,12H2,1-2H3,(H,23,25)
• InChIKey: LDFDAVCOPAYIBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[(6,8-dimethyl-2-oxo-2H-chromen-4-yl)methyl]amino}ethyl)pyridine-3-carboxamide
• IUPAC传统名: N-(2-{[(6,8-dimethyl-2-oxochromen-4-yl)methyl]amino}ethyl)pyridine-3-carboxamide
• 别名: N-(2-{[(6,8-dimethyl-2-oxo-2H-chromen-4-yl)methyl]amino}ethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.830064
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.76078594
• LogD (pH = 7.4): 0.9753728
• Log P: 1.8128892
• 摩尔折射率: 100.027 cm^3
• 极化性: 37.808617 Å^3
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.1
• LOG S: -3.56
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 6