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

• ChemBase编号: 822406
• 分子式: C22H23ClN2O2
• 平均质量: 382.88322
• 单一同位素质量: 382.14480567
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)C1(OCCC1)C)Cl)c1ccccc1
• Canonical SMILES: Clc1cc(CNC(=O)C2(C)CCCO2)c2c(c1)c(C)c([nH]2)c1ccccc1
• InChI: InChI=1S/C22H23ClN2O2/c1-14-18-12-17(23)11-16(13-24-21(26)22(2)9-6-10-27-22)20(18)25-19(14)15-7-4-3-5-8-15/h3-5,7-8,11-12,25H,6,9-10,13H2,1-2H3,(H,24,26)
• InChIKey: LMRSBVQIOVXCGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.617079
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.5777135
• LogD (pH = 7.4): 4.5777135
• Log P: 4.5777135
• 摩尔折射率: 108.3744 cm^3
• 极化性: 44.18247 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: 4.09
• LOG S: -5.48
• 极化表面积: 54.12 Å^2
• 可自由旋转的化学键: 4