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

• ChemBase编号: 634467
• 分子式: C23H25ClN2O2
• 平均质量: 396.9098
• 单一同位素质量: 396.16045573
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)C1(COC)CCC1)Cl)c1ccccc1
• Canonical SMILES: COCC1(CCC1)C(=O)NCc1cc(Cl)cc2c1[nH]c(c2C)c1ccccc1
• InChI: InChI=1S/C23H25ClN2O2/c1-15-19-12-18(24)11-17(13-25-22(27)23(14-28-2)9-6-10-23)21(19)26-20(15)16-7-4-3-5-8-16/h3-5,7-8,11-12,26H,6,9-10,13-14H2,1-2H3,(H,25,27)
• InChIKey: LGITXVVFJXMOPD-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]-1-(methoxymethyl)cyclobutane-1-carboxamide
• IUPAC传统名: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• 别名: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-1-(methoxymethyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.982973
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.84405
• LogD (pH = 7.4): 4.84405
• Log P: 4.84405
• 摩尔折射率: 112.9485 cm^3
• 极化性: 46.028248 Å^3
• 极化表面积: 54.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.4
• LOG S: -5.85
• 极化表面积: 54.12 Å^2
• 可自由旋转的化学键: 6