N-[2-(ethylsulfanyl)ethyl]-6-methoxy-1-methyl-1H-indole-2-carboxamide

• ChemBase编号: 849459
• 分子式: C15H20N2O2S
• 平均质量: 292.3965
• 单一同位素质量: 292.12454889
• SMILES: c1(n(c2c(c1)ccc(c2)OC)C)C(=O)NCCSCC
• Canonical SMILES: CCSCCNC(=O)c1cc2c(n1C)cc(cc2)OC
• InChI: InChI=1S/C15H20N2O2S/c1-4-20-8-7-16-15(18)14-9-11-5-6-12(19-3)10-13(11)17(14)2/h5-6,9-10H,4,7-8H2,1-3H3,(H,16,18)
• InChIKey: QOHZZWNZRMYHMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(ethylsulfanyl)ethyl]-6-methoxy-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[2-(ethylsulfanyl)ethyl]-6-methoxy-1-methylindole-2-carboxamide
• 别名: N-[2-(ethylthio)ethyl]-6-methoxy-1-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.931378
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1777291
• LogD (pH = 7.4): 2.1777291
• Log P: 2.1777291
• 摩尔折射率: 84.2807 cm^3
• 极化性: 33.07721 Å^3
• 极化表面积: 43.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.14
• 极化表面积: 43.26 Å^2
• 可自由旋转的化学键: 6