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

• ChemBase编号: 361349
• 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)c(OC)ccc2
• Canonical SMILES: COc1nc(C)cc(c1CNC(=O)C1COc2c(C1)cccc2OC)C
• InChI: InChI=1S/C20H24N2O4/c1-12-8-13(2)22-20(25-4)16(12)10-21-19(23)15-9-14-6-5-7-17(24-3)18(14)26-11-15/h5-8,15H,9-11H2,1-4H3,(H,21,23)
• InChIKey: IVOBIVNPBIZDBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 8-methoxy-N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 8-methoxy-N-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3-chromanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.954895
• 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: 37.96165 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: 2.57
• LOG S: -3.99
• 极化表面积: 69.68 Å^2
• 可自由旋转的化学键: 5