2,2-dimethyl-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)oxane-4-carboxamide

• ChemBase编号: 382242
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: [nH]1c2c(c3c1ccc(c3)CNC(=O)C1CC(OCC1)(C)C)CCCC2
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)NCc1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C21H28N2O2/c1-21(2)12-15(9-10-25-21)20(24)22-13-14-7-8-19-17(11-14)16-5-3-4-6-18(16)23-19/h7-8,11,15,23H,3-6,9-10,12-13H2,1-2H3,(H,22,24)
• InChIKey: JILBGLWXQXFTJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.861905
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.351128
• LogD (pH = 7.4): 3.351128
• Log P: 3.351128
• 摩尔折射率: 100.3831 cm^3
• 极化性: 39.767033 Å^3
• 极化表面积: 54.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.55
• LOG S: -4.71
• 极化表面积: 54.12 Å^2
• 可自由旋转的化学键: 3