3-chloro-N-[2-(phenylsulfanyl)ethyl]-N-(prop-2-en-1-yl)pyridine-4-carboxamide

• ChemBase编号: 660249
• 分子式: C17H17ClN2OS
• 平均质量: 332.84768
• 单一同位素质量: 332.07501185
• SMILES: C(=O)(c1c(Cl)cncc1)N(CC=C)CCSc1ccccc1
• Canonical SMILES: C=CCN(C(=O)c1ccncc1Cl)CCSc1ccccc1
• InChI: InChI=1S/C17H17ClN2OS/c1-2-10-20(11-12-22-14-6-4-3-5-7-14)17(21)15-8-9-19-13-16(15)18/h2-9,13H,1,10-12H2
• InChIKey: XYQFTLPGQYNAIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-[2-(phenylsulfanyl)ethyl]-N-(prop-2-en-1-yl)pyridine-4-carboxamide
• IUPAC传统名: 3-chloro-N-[2-(phenylsulfanyl)ethyl]-N-(prop-2-en-1-yl)pyridine-4-carboxamide
• 别名: N-allyl-3-chloro-N-[2-(phenylthio)ethyl]isonicotinamide

理论计算性质

JChem

• Log P: 3.5591128
• 摩尔折射率: 93.7915 cm^3
• 极化性: 35.76374 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5590315
• LogD (pH = 7.4): 3.5591118

Provided by Chembridge

• Log P: 3.76
• LOG S: -4.84
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 2
• 质子供体: 0