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

• ChemBase编号: 709570
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)CCCC(=O)N)C)c1ccccc1
• Canonical SMILES: O=C(NCc1cc(C)cc2c1[nH]c(c2C)c1ccccc1)CCCC(=O)N
• InChI: InChI=1S/C22H25N3O2/c1-14-11-17(13-24-20(27)10-6-9-19(23)26)22-18(12-14)15(2)21(25-22)16-7-4-3-5-8-16/h3-5,7-8,11-12,25H,6,9-10,13H2,1-2H3,(H2,23,26)(H,24,27)
• InChIKey: AZPFTHMUVFRQDC-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]pentanediamide
• IUPAC传统名: N'-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]pentanediamide
• 别名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]pentanediamide

理论计算性质

JChem

• Acid pKa: 15.594291
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.073181
• LogD (pH = 7.4): 3.073181
• Log P: 3.073181
• 摩尔折射率: 107.4743 cm^3
• 极化性: 43.52001 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: 2.57
• LOG S: -4.04
• 极化表面积: 87.98 Å^2
• 可自由旋转的化学键: 7