1-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-N-(propan-2-yl)-1H-pyrrole-2-carboxamide

• ChemBase编号: 426536
• 分子式: C17H22N2OS
• 平均质量: 302.43438
• 单一同位素质量: 302.14528433
• SMILES: C(=O)(c1n(ccc1)C)N(Cc1cc(SC)ccc1)C(C)C
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)c1cccn1C)C(C)C
• InChI: InChI=1S/C17H22N2OS/c1-13(2)19(17(20)16-9-6-10-18(16)3)12-14-7-5-8-15(11-14)21-4/h5-11,13H,12H2,1-4H3
• InChIKey: UPMMOIXNQBZBLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-N-(propan-2-yl)-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-isopropyl-1-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}pyrrole-2-carboxamide
• 别名: N-isopropyl-1-methyl-N-[3-(methylthio)benzyl]-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.6208727
• LogD (pH = 7.4): 3.6208727
• Log P: 3.6208727
• 摩尔折射率: 91.0017 cm^3
• 极化性: 34.479874 Å^3
• 极化表面积: 25.24 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: 0
• Log P: 2.2
• LOG S: -3.29
• 极化表面积: 25.24 Å^2
• 可自由旋转的化学键: 5