5-cyano-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 341331
• 分子式: C19H19N3O4
• 平均质量: 353.37186
• 单一同位素质量: 353.1375561
• SMILES: c1(cc(c(=O)[nH]c1C)C#N)C(=O)NCC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)c1cc(C#N)c(=O)[nH]c1C
• InChI: InChI=1S/C19H19N3O4/c1-11-15(7-14(8-20)18(23)22-11)19(24)21-9-12-6-13-4-3-5-16(25-2)17(13)26-10-12/h3-5,7,12H,6,9-10H2,1-2H3,(H,21,24)(H,22,23)
• InChIKey: IMYBQCNXPSAKPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyano-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-cyano-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxamide
• 别名: 5-cyano-N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 6.87617
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.49755293
• LogD (pH = 7.4): 0.015996085
• Log P: 0.513369
• 摩尔折射率: 96.5713 cm^3
• 极化性: 35.979282 Å^3
• 极化表面积: 100.45 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: 5
• 质子供体: 2
• Log P: 0.68
• LOG S: -2.62
• 极化表面积: 104.21 Å^2
• 可自由旋转的化学键: 4