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

• ChemBase编号: 485768
• 分子式: C23H26N2O2
• 平均质量: 362.46474
• 单一同位素质量: 362.19942808
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)C1(OCCC1)C)C)c1ccccc1
• Canonical SMILES: Cc1cc(CNC(=O)C2(C)CCCO2)c2c(c1)c(C)c([nH]2)c1ccccc1
• InChI: InChI=1S/C23H26N2O2/c1-15-12-18(14-24-22(26)23(3)10-7-11-27-23)21-19(13-15)16(2)20(25-21)17-8-5-4-6-9-17/h4-6,8-9,12-13,25H,7,10-11,14H2,1-3H3,(H,24,26)
• InChIKey: VBCWHTZNTOMGDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.407917
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.48709
• LogD (pH = 7.4): 4.48709
• Log P: 4.48709
• 摩尔折射率: 108.6108 cm^3
• 极化性: 44.14364 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: 3.77
• LOG S: -5.06
• 极化表面积: 54.12 Å^2
• 可自由旋转的化学键: 4