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

• ChemBase编号: 402255
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: c1(=O)cc(C(=O)NCC2Cc3c(OC2)c(OC)ccc3)ccn1CC
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)c1ccn(c(=O)c1)CC
• InChI: InChI=1S/C19H22N2O4/c1-3-21-8-7-15(10-17(21)22)19(23)20-11-13-9-14-5-4-6-16(24-2)18(14)25-12-13/h4-8,10,13H,3,9,11-12H2,1-2H3,(H,20,23)
• InChIKey: GWAQRBCRYAQHAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.248843
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.079921
• LogD (pH = 7.4): 1.0799217
• Log P: 1.0799217
• 摩尔折射率: 95.3439 cm^3
• 极化性: 36.111378 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.8
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5