N-methyl-N-{3-[(2-oxo-2H-chromen-4-yl)amino]propyl}pyridine-3-carboxamide

• ChemBase编号: 224348
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: c1c(c2c(oc1=O)cccc2)NCCCN(C(=O)c1cnccc1)C
• Canonical SMILES: O=c1cc(NCCCN(C(=O)c2cccnc2)C)c2c(o1)cccc2
• InChI: InChI=1S/C19H19N3O3/c1-22(19(24)14-6-4-9-20-13-14)11-5-10-21-16-12-18(23)25-17-8-3-2-7-15(16)17/h2-4,6-9,12-13,21H,5,10-11H2,1H3
• InChIKey: RMVAFDGCPIEPLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{3-[(2-oxo-2H-chromen-4-yl)amino]propyl}pyridine-3-carboxamide
• IUPAC传统名: N-methyl-N-{3-[(2-oxochromen-4-yl)amino]propyl}pyridine-3-carboxamide

登记号

• PubChem SID: 164280258
• PubChem CID: 30343044

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.76211184
• LogD (pH = 7.4): 0.76714814
• Log P: 0.7672128
• 摩尔折射率: 95.5423 cm^3
• 极化性: 35.73377 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds