7-methoxy-N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 511183
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: c1(c(nc(cc1C)C)OC)CNC(=O)C1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1nc(C)cc(c1CNC(=O)C1COc2c(C1)ccc(c2)OC)C
• InChI: InChI=1S/C20H24N2O4/c1-12-7-13(2)22-20(25-4)17(12)10-21-19(23)15-8-14-5-6-16(24-3)9-18(14)26-11-15/h5-7,9,15H,8,10-11H2,1-4H3,(H,21,23)
• InChIKey: COAMTKUTOXWIMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 7-methoxy-N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 7-methoxy-N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.944319
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4995928
• LogD (pH = 7.4): 2.52578
• Log P: 2.5261245
• 摩尔折射率: 98.5649 cm^3
• 极化性: 37.96014 Å^3
• 极化表面积: 69.68 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: 5
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.97
• 极化表面积: 69.68 Å^2
• 可自由旋转的化学键: 5