N-[2-(dimethylamino)-2-(thiophen-2-yl)ethyl]-2,3,5,6-tetramethylbenzamide

• ChemBase编号: 460820
• 分子式: C19H26N2OS
• 平均质量: 330.48754
• 单一同位素质量: 330.17658446
• SMILES: c1(C(=O)NCC(c2sccc2)N(C)C)c(c(cc(c1C)C)C)C
• Canonical SMILES: CN(C(c1cccs1)CNC(=O)c1c(C)c(C)cc(c1C)C)C
• InChI: InChI=1S/C19H26N2OS/c1-12-10-13(2)15(4)18(14(12)3)19(22)20-11-16(21(5)6)17-8-7-9-23-17/h7-10,16H,11H2,1-6H3,(H,20,22)
• InChIKey: NDLBWEBBGZDQDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(thiophen-2-yl)ethyl]-2,3,5,6-tetramethylbenzamide
• IUPAC传统名: N-[2-(dimethylamino)-2-(thiophen-2-yl)ethyl]-2,3,5,6-tetramethylbenzamide
• 别名: N-[2-(dimethylamino)-2-(2-thienyl)ethyl]-2,3,5,6-tetramethylbenzamide

理论计算性质

JChem

• 极化性: 37.35442 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
• Acid pKa: 15.748653
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3509846
• LogD (pH = 7.4): 4.115008
• Log P: 4.8170137
• 摩尔折射率: 99.3897 cm^3

Provided by Chembridge

• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 1
• Log P: 3.82
• LOG S: -4.87