2-chloro-5-acetamido-N-(3-hydroxypropyl)-N-(thiophen-2-ylmethyl)benzamide

• ChemBase编号: 433431
• 分子式: C17H19ClN2O3S
• 平均质量: 366.86236
• 单一同位素质量: 366.08049116
• SMILES: c1(C(=O)N(Cc2sccc2)CCCO)c(ccc(c1)NC(=O)C)Cl
• Canonical SMILES: OCCCN(C(=O)c1cc(ccc1Cl)NC(=O)C)Cc1cccs1
• InChI: InChI=1S/C17H19ClN2O3S/c1-12(22)19-13-5-6-16(18)15(10-13)17(23)20(7-3-8-21)11-14-4-2-9-24-14/h2,4-6,9-10,21H,3,7-8,11H2,1H3,(H,19,22)
• InChIKey: RWHMJKPIHOLPRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-5-acetamido-N-(3-hydroxypropyl)-N-(thiophen-2-ylmethyl)benzamide
• IUPAC传统名: 2-chloro-5-acetamido-N-(3-hydroxypropyl)-N-(thiophen-2-ylmethyl)benzamide
• 别名: 5-(acetylamino)-2-chloro-N-(3-hydroxypropyl)-N-(2-thienylmethyl)benzamide

理论计算性质

JChem

• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.003845
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1202054
• LogD (pH = 7.4): 2.1202054
• Log P: 2.1202054
• 摩尔折射率: 97.2578 cm^3
• 极化性: 36.223248 Å^3

Provided by Chembridge

• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 2
• Log P: 2.59
• LOG S: -4.09