8-methoxy-N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 465144
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: C1(C(=O)N(Cc2c(c(c(cn2)C)OC)C)C)Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1c(C)cnc(c1C)CN(C(=O)C1COc2c(C1)cccc2OC)C
• InChI: InChI=1S/C21H26N2O4/c1-13-10-22-17(14(2)19(13)26-5)11-23(3)21(24)16-9-15-7-6-8-18(25-4)20(15)27-12-16/h6-8,10,16H,9,11-12H2,1-5H3
• InChIKey: QHQAJLCMIJJFPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 8-methoxy-N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 8-methoxy-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-N-methyl-3-chromanecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.668098
• LogD (pH = 7.4): 2.5619516
• Log P: 2.618866
• 摩尔折射率: 103.0756 cm^3
• 极化性: 39.79773 Å^3
• 极化表面积: 60.89 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: 0
• Log P: 2.54
• LOG S: -4.07
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 5