N-[1-(4-methylphenyl)ethyl]-2-{[(3-methylthiophen-2-yl)methyl]amino}acetamide

• ChemBase编号: 676275
• 分子式: C17H22N2OS
• 平均质量: 302.43438
• 单一同位素质量: 302.14528433
• SMILES: c1(c(ccs1)C)CNCC(=O)NC(c1ccc(cc1)C)C
• Canonical SMILES: O=C(NC(c1ccc(cc1)C)C)CNCc1sccc1C
• InChI: InChI=1S/C17H22N2OS/c1-12-4-6-15(7-5-12)14(3)19-17(20)11-18-10-16-13(2)8-9-21-16/h4-9,14,18H,10-11H2,1-3H3,(H,19,20)
• InChIKey: CBGMKGKLEHABNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methylphenyl)ethyl]-2-{[(3-methylthiophen-2-yl)methyl]amino}acetamide
• IUPAC传统名: N-[1-(4-methylphenyl)ethyl]-2-{[(3-methylthiophen-2-yl)methyl]amino}acetamide
• 别名: N-[1-(4-methylphenyl)ethyl]-2-{[(3-methyl-2-thienyl)methyl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 14.628725
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.072406
• LogD (pH = 7.4): 2.8054416
• Log P: 3.5070837
• 摩尔折射率: 88.1132 cm^3
• 极化性: 34.03319 Å^3
• 极化表面积: 41.13 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: 2
• Log P: 3.4
• LOG S: -4.31
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 6