1-amino-N-{[4-(methylsulfanyl)phenyl]methyl}-N-(prop-2-en-1-yl)cyclopropane-1-carboxamide

• ChemBase编号: 600014
• 分子式: C15H20N2OS
• 平均质量: 276.3971
• 单一同位素质量: 276.12963427
• SMILES: C1(C(=O)N(Cc2ccc(SC)cc2)CC=C)(CC1)N
• Canonical SMILES: CSc1ccc(cc1)CN(C(=O)C1(N)CC1)CC=C
• InChI: InChI=1S/C15H20N2OS/c1-3-10-17(14(18)15(16)8-9-15)11-12-4-6-13(19-2)7-5-12/h3-7H,1,8-11,16H2,2H3
• InChIKey: QMVALZHGDVAZQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-amino-N-{[4-(methylsulfanyl)phenyl]methyl}-N-(prop-2-en-1-yl)cyclopropane-1-carboxamide
• IUPAC传统名: 1-amino-N-{[4-(methylsulfanyl)phenyl]methyl}-N-(prop-2-en-1-yl)cyclopropane-1-carboxamide
• 别名: N-allyl-1-amino-N-[4-(methylthio)benzyl]cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.30942446
• LogD (pH = 7.4): 1.3508034
• Log P: 2.2705858
• 摩尔折射率: 81.4042 cm^3
• 极化性: 31.714355 Å^3
• 极化表面积: 46.33 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: -3.02
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 6