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

• ChemBase编号: 544371
• 分子式: C21H22ClN3O2
• 平均质量: 383.87128
• 单一同位素质量: 383.14005464
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)CCCC(=O)N)Cl)c1ccccc1
• Canonical SMILES: O=C(NCc1cc(Cl)cc2c1[nH]c(c2C)c1ccccc1)CCCC(=O)N
• InChI: InChI=1S/C21H22ClN3O2/c1-13-17-11-16(22)10-15(12-24-19(27)9-5-8-18(23)26)21(17)25-20(13)14-6-3-2-4-7-14/h2-4,6-7,10-11,25H,5,8-9,12H2,1H3,(H2,23,26)(H,24,27)
• InChIKey: JFONWHPPOSASMS-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]pentanediamide
• IUPAC传统名: N'-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]pentanediamide
• 别名: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]pentanediamide

理论计算性质

JChem

• Acid pKa: 14.987098
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.163804
• LogD (pH = 7.4): 3.1638043
• Log P: 3.1638043
• 摩尔折射率: 107.2379 cm^3
• 极化性: 43.571003 Å^3
• 极化表面积: 87.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 2.89
• LOG S: -4.47
• 极化表面积: 87.98 Å^2
• 可自由旋转的化学键: 7