1-methyl-N-[2-(phenylsulfanyl)ethyl]-N-(prop-2-en-1-yl)-1H-pyrrole-2-carboxamide

• ChemBase编号: 709992
• 分子式: C17H20N2OS
• 平均质量: 300.4185
• 单一同位素质量: 300.12963427
• SMILES: c1(C(=O)N(CC=C)CCSc2ccccc2)n(ccc1)C
• Canonical SMILES: C=CCN(C(=O)c1cccn1C)CCSc1ccccc1
• InChI: InChI=1S/C17H20N2OS/c1-3-11-19(17(20)16-10-7-12-18(16)2)13-14-21-15-8-5-4-6-9-15/h3-10,12H,1,11,13-14H2,2H3
• InChIKey: AUKVNBZLCONQEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[2-(phenylsulfanyl)ethyl]-N-(prop-2-en-1-yl)-1H-pyrrole-2-carboxamide
• IUPAC传统名: 1-methyl-N-[2-(phenylsulfanyl)ethyl]-N-(prop-2-en-1-yl)pyrrole-2-carboxamide
• 别名: N-allyl-1-methyl-N-[2-(phenylthio)ethyl]-1H-pyrrole-2-carboxamide

理论计算性质

Provided by Chembridge

• 质子受体: 1
• 质子供体: 0
• Log P: 3.37
• LOG S: -4.27
• 极化表面积: 25.24 Å^2
• 可自由旋转的化学键: 7

JChem

• 质子供体: 0
• LogD (pH = 5.5): 3.396302
• LogD (pH = 7.4): 3.396302
• Log P: 3.396302
• 摩尔折射率: 90.6766 cm^3
• 极化性: 34.24702 Å^3
• 极化表面积: 25.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 1