N-methyl-N-[2-(methylsulfanyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazole-7-carboxamide

• ChemBase编号: 481489
• 分子式: C17H22N2OS
• 平均质量: 302.43438
• 单一同位素质量: 302.14528433
• SMILES: [nH]1c2c(c3c1cc(C(=O)N(CCSC)C)cc3)CCCC2
• Canonical SMILES: CSCCN(C(=O)c1ccc2c(c1)[nH]c1c2CCCC1)C
• InChI: InChI=1S/C17H22N2OS/c1-19(9-10-21-2)17(20)12-7-8-14-13-5-3-4-6-15(13)18-16(14)11-12/h7-8,11,18H,3-6,9-10H2,1-2H3
• InChIKey: RUUIMLYXRHQYEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(methylsulfanyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazole-7-carboxamide
• IUPAC传统名: N-methyl-N-[2-(methylsulfanyl)ethyl]-6,7,8,9-tetrahydro-5H-carbazole-2-carboxamide
• 别名: N-methyl-N-[2-(methylthio)ethyl]-2,3,4,9-tetrahydro-1H-carbazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 15.919771
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.3787172
• LogD (pH = 7.4): 3.3787172
• Log P: 3.3787172
• 摩尔折射率: 90.6559 cm^3
• 极化性: 35.291973 Å^3
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 2.91
• LOG S: -3.89
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 4