N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]-3,5-dimethyl-1H-indole-2-carboxamide

• ChemBase编号: 701710
• 分子式: C21H30N2OS
• 平均质量: 358.5407
• 单一同位素质量: 358.20788459
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N(C1CCCCC1)CCSCC
• Canonical SMILES: CCSCCN(C(=O)c1[nH]c2c(c1C)cc(cc2)C)C1CCCCC1
• InChI: InChI=1S/C21H30N2OS/c1-4-25-13-12-23(17-8-6-5-7-9-17)21(24)20-16(3)18-14-15(2)10-11-19(18)22-20/h10-11,14,17,22H,4-9,12-13H2,1-3H3
• InChIKey: ASTHBRUINLKGIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]-3,5-dimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]-3,5-dimethyl-1H-indole-2-carboxamide
• 别名: N-cyclohexyl-N-[2-(ethylthio)ethyl]-3,5-dimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.742047
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 5.161514
• LogD (pH = 7.4): 5.161514
• Log P: 5.161514
• 摩尔折射率: 108.9141 cm^3
• 极化性: 42.683857 Å^3
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 4.36
• LOG S: -5.54
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 6