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

• ChemBase编号: 760291
• 分子式: C18H20N2O4
• 平均质量: 328.3624
• 单一同位素质量: 328.14230713
• SMILES: c1(cn(c(=O)cc1)C)C(=O)NCC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)c1ccc(=O)n(c1)C
• InChI: InChI=1S/C18H20N2O4/c1-20-10-14(6-7-16(20)21)18(22)19-9-12-8-13-4-3-5-15(23-2)17(13)24-11-12/h3-7,10,12H,8-9,11H2,1-2H3,(H,19,22)
• InChIKey: ULWOWTHVFPMPTN-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]-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1-methyl-6-oxopyridine-3-carboxamide
• 别名: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.176148
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.72311276
• LogD (pH = 7.4): 0.7231137
• Log P: 0.7231138
• 摩尔折射率: 90.5953 cm^3
• 极化性: 34.274624 Å^3
• 极化表面积: 67.87 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: 1
• Log P: 0.75
• LOG S: -2.23
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4