2-chloro-N-(1-hydroxybutan-2-yl)-3-methyl-N-(thiophen-3-ylmethyl)benzamide

• ChemBase编号: 469728
• 分子式: C17H20ClNO2S
• 平均质量: 337.8642
• 单一同位素质量: 337.09032757
• SMILES: C(=O)(c1c(c(ccc1)C)Cl)N(Cc1cscc1)C(CO)CC
• Canonical SMILES: CCC(N(C(=O)c1cccc(c1Cl)C)Cc1cscc1)CO
• InChI: InChI=1S/C17H20ClNO2S/c1-3-14(10-20)19(9-13-7-8-22-11-13)17(21)15-6-4-5-12(2)16(15)18/h4-8,11,14,20H,3,9-10H2,1-2H3
• InChIKey: IQSUIXDYYOTRDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-(1-hydroxybutan-2-yl)-3-methyl-N-(thiophen-3-ylmethyl)benzamide
• IUPAC传统名: 2-chloro-N-(1-hydroxybutan-2-yl)-3-methyl-N-(thiophen-3-ylmethyl)benzamide
• 别名: 2-chloro-N-[1-(hydroxymethyl)propyl]-3-methyl-N-(3-thienylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.093754
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.142615
• LogD (pH = 7.4): 4.142615
• Log P: 4.142615
• 摩尔折射率: 91.7293 cm^3
• 极化性: 34.89488 Å^3
• 极化表面积: 40.54 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: 1
• Log P: 4.11
• LOG S: -5.17
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6