5-methoxy-4-oxo-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)-4H-pyran-2-carboxamide

• ChemBase编号: 458058
• 分子式: C20H20N2O4
• 平均质量: 352.3838
• 单一同位素质量: 352.14230713
• SMILES: [nH]1c2c(c3c1ccc(c3)CNC(=O)c1cc(=O)c(co1)OC)CCCC2
• Canonical SMILES: COc1coc(cc1=O)C(=O)NCc1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C20H20N2O4/c1-25-19-11-26-18(9-17(19)23)20(24)21-10-12-6-7-16-14(8-12)13-4-2-3-5-15(13)22-16/h6-9,11,22H,2-5,10H2,1H3,(H,21,24)
• InChIKey: ZHXWAVPXRJFJJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-4-oxo-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)-4H-pyran-2-carboxamide
• IUPAC传统名: 5-methoxy-4-oxo-N-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)pyran-2-carboxamide
• 别名: 5-methoxy-4-oxo-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)-4H-pyran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.024566
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5411255
• LogD (pH = 7.4): 2.5411255
• Log P: 2.5411255
• 摩尔折射率: 99.8911 cm^3
• 极化性: 38.189034 Å^3
• 极化表面积: 80.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.05
• LOG S: -3.52
• 极化表面积: 84.33 Å^2
• 可自由旋转的化学键: 4