N-methyl-4-{[(3-methylthiophen-2-yl)methyl]amino}-N-(prop-2-yn-1-yl)benzamide

• ChemBase编号: 722613
• 分子式: C17H18N2OS
• 平均质量: 298.40262
• 单一同位素质量: 298.11398421
• SMILES: C(=O)(c1ccc(NCc2c(ccs2)C)cc1)N(CC#C)C
• Canonical SMILES: C#CCN(C(=O)c1ccc(cc1)NCc1sccc1C)C
• InChI: InChI=1S/C17H18N2OS/c1-4-10-19(3)17(20)14-5-7-15(8-6-14)18-12-16-13(2)9-11-21-16/h1,5-9,11,18H,10,12H2,2-3H3
• InChIKey: XFBPZFXHAARZKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-{[(3-methylthiophen-2-yl)methyl]amino}-N-(prop-2-yn-1-yl)benzamide
• IUPAC传统名: N-methyl-4-{[(3-methylthiophen-2-yl)methyl]amino}-N-(prop-2-yn-1-yl)benzamide
• 别名: N-methyl-4-{[(3-methyl-2-thienyl)methyl]amino}-N-prop-2-yn-1-ylbenzamide

理论计算性质

JChem

• Acid pKa: 18.81544
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1224523
• LogD (pH = 7.4): 3.12287
• Log P: 3.1228752
• 摩尔折射率: 89.2475 cm^3
• 极化性: 32.407875 Å^3
• 极化表面积: 32.34 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: 1
• Log P: 2.8
• LOG S: -3.77
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6