N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-5-methoxy-4-oxo-4H-pyran-2-carboxamide

• ChemBase编号: 640820
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)c1cc(=O)c(co1)OC)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)c1occ(c(=O)c1)OC)C
• InChI: InChI=1S/C20H22N2O4/c1-5-15-12(3)14-7-11(2)6-13(19(14)22-15)9-21-20(24)17-8-16(23)18(25-4)10-26-17/h6-8,10,22H,5,9H2,1-4H3,(H,21,24)
• InChIKey: VABVRBJPSFSMDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-5-methoxy-4-oxo-4H-pyran-2-carboxamide
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-5-methoxy-4-oxopyran-2-carboxamide
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-5-methoxy-4-oxo-4H-pyran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.040157
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.073704
• LogD (pH = 7.4): 3.073704
• Log P: 3.0737042
• 摩尔折射率: 102.1335 cm^3
• 极化性: 38.84052 Å^3
• 极化表面积: 80.42 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: 2
• Log P: 2.28
• LOG S: -3.73
• 极化表面积: 84.33 Å^2
• 可自由旋转的化学键: 5