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

• ChemBase编号: 441211
• 分子式: C18H20N2O4
• 平均质量: 328.3624
• 单一同位素质量: 328.14230713
• SMILES: c1(c(=O)cc([nH]c1)C)C(=O)NCC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)c1c[nH]c(cc1=O)C
• InChI: InChI=1S/C18H20N2O4/c1-11-6-15(21)14(9-19-11)18(22)20-8-12-7-13-4-3-5-16(23-2)17(13)24-10-12/h3-6,9,12H,7-8,10H2,1-2H3,(H,19,21)(H,20,22)
• InChIKey: UFFBKRSEJRZVSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.132054
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.110589
• LogD (pH = 7.4): 1.1105816
• Log P: 1.1105894
• 摩尔折射率: 91.1639 cm^3
• 极化性: 34.274624 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: 0.58
• LOG S: -2.09
• 极化表面积: 80.42 Å^2
• 可自由旋转的化学键: 4