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

• ChemBase编号: 772788
• 分子式: C15H20N2OS
• 平均质量: 276.3971
• 单一同位素质量: 276.12963427
• SMILES: c1(n(c2c(c1)cc(cc2)C)C)C(=O)NCCSCC
• Canonical SMILES: CCSCCNC(=O)c1cc2c(n1C)ccc(c2)C
• InChI: InChI=1S/C15H20N2OS/c1-4-19-8-7-16-15(18)14-10-12-9-11(2)5-6-13(12)17(14)3/h5-6,9-10H,4,7-8H2,1-3H3,(H,16,18)
• InChIKey: APUMGOJPVMWDRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.9512825
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.8488219
• LogD (pH = 7.4): 2.8488219
• Log P: 2.8488219
• 摩尔折射率: 82.8587 cm^3
• 极化性: 32.342896 Å^3
• 极化表面积: 34.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 2.67
• LOG S: -3.5
• 极化表面积: 34.03 Å^2
• 可自由旋转的化学键: 5