(2R)-N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]oxolane-2-carboxamide

• ChemBase编号: 693767
• 分子式: C22H24N2O2
• 平均质量: 348.43816
• 单一同位素质量: 348.18377802
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)[C@@H]1OCCC1)C)c1ccccc1
• Canonical SMILES: O=C([C@H]1CCCO1)NCc1cc(C)cc2c1[nH]c(c2C)c1ccccc1
• InChI: InChI=1S/C22H24N2O2/c1-14-11-17(13-23-22(25)19-9-6-10-26-19)21-18(12-14)15(2)20(24-21)16-7-4-3-5-8-16/h3-5,7-8,11-12,19,24H,6,9-10,13H2,1-2H3,(H,23,25)/t19-/m1/s1
• InChIKey: ABNOCKNSUCPBMY-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]oxolane-2-carboxamide
• IUPAC传统名: (2R)-N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]oxolane-2-carboxamide
• 别名: (2R)-N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]tetrahydrofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.506745
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.054324
• LogD (pH = 7.4): 4.054324
• Log P: 4.054324
• 摩尔折射率: 103.8975 cm^3
• 极化性: 42.296696 Å^3
• 极化表面积: 54.12 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: 2
• 质子供体: 2
• Log P: 3.23
• LOG S: -4.5
• 极化表面积: 54.12 Å^2
• 可自由旋转的化学键: 4