5-chloro-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 371027
• 分子式: C19H21ClN2O4
• 平均质量: 376.83404
• 单一同位素质量: 376.11898484
• SMILES: c1(c(c(c([nH]c1=O)C)Cl)C)C(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)c1c(=O)[nH]c(c(c1C)Cl)C
• InChI: InChI=1S/C19H21ClN2O4/c1-10-16(19(24)22-11(2)17(10)20)18(23)21-8-12-6-13-4-5-14(25-3)7-15(13)26-9-12/h4-5,7,12H,6,8-9H2,1-3H3,(H,21,23)(H,22,24)
• InChIKey: HWJBTUKXPJBYBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-chloro-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: 5-chloro-N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.672978
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6056312
• LogD (pH = 7.4): 1.6036112
• Log P: 1.6056573
• 摩尔折射率: 100.591 cm^3
• 极化性: 37.978985 Å^3
• 极化表面积: 76.66 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: 2
• Log P: 1.75
• LOG S: -3.44
• 极化表面积: 80.42 Å^2
• 可自由旋转的化学键: 4