2-(dimethylamino)-2-(2-methylphenyl)-N-propyl-N-(thiophen-3-ylmethyl)acetamide

• ChemBase编号: 769672
• 分子式: C19H26N2OS
• 平均质量: 330.48754
• 单一同位素质量: 330.17658446
• SMILES: C(=O)(C(c1c(C)cccc1)N(C)C)N(Cc1cscc1)CCC
• Canonical SMILES: CCCN(C(=O)C(c1ccccc1C)N(C)C)Cc1ccsc1
• InChI: InChI=1S/C19H26N2OS/c1-5-11-21(13-16-10-12-23-14-16)19(22)18(20(3)4)17-9-7-6-8-15(17)2/h6-10,12,14,18H,5,11,13H2,1-4H3
• InChIKey: HJKDNYIHTHKQBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(2-methylphenyl)-N-propyl-N-(thiophen-3-ylmethyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(2-methylphenyl)-N-propyl-N-(thiophen-3-ylmethyl)acetamide
• 别名: 2-(dimethylamino)-2-(2-methylphenyl)-N-propyl-N-(3-thienylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1996975
• LogD (pH = 7.4): 3.8159816
• Log P: 4.1426587
• 摩尔折射率: 98.0784 cm^3
• 极化性: 37.801517 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.5
• LOG S: -5.45
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7