2-chloro-N-[2-(dimethylamino)-2-(thiophen-2-yl)ethyl]-5-acetamidobenzamide

• ChemBase编号: 429322
• 分子式: C17H20ClN3O2S
• 平均质量: 365.8776
• 单一同位素质量: 365.09647558
• SMILES: c1(C(=O)NCC(c2sccc2)N(C)C)c(ccc(c1)NC(=O)C)Cl
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C(=O)NCC(c1cccs1)N(C)C)Cl
• InChI: InChI=1S/C17H20ClN3O2S/c1-11(22)20-12-6-7-14(18)13(9-12)17(23)19-10-15(21(2)3)16-5-4-8-24-16/h4-9,15H,10H2,1-3H3,(H,19,23)(H,20,22)
• InChIKey: VLSHRZHZLLKBNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[2-(dimethylamino)-2-(thiophen-2-yl)ethyl]-5-acetamidobenzamide
• IUPAC传统名: 2-chloro-N-[2-(dimethylamino)-2-(thiophen-2-yl)ethyl]-5-acetamidobenzamide
• 别名: 5-(acetylamino)-2-chloro-N-[2-(dimethylamino)-2-(2-thienyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.222561
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.13905449
• LogD (pH = 7.4): 1.9030769
• Log P: 2.6050832
• 摩尔折射率: 98.8927 cm^3
• 极化性: 37.095448 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 1.9
• LOG S: -3.49
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6