2-(3-chlorophenoxy)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]acetamide

• ChemBase编号: 658299
• 分子式: C15H17ClN2O2S
• 平均质量: 324.82568
• 单一同位素质量: 324.06992647
• SMILES: n1c(c(sc1)CCN(C(=O)COc1cc(Cl)ccc1)C)C
• Canonical SMILES: Clc1cccc(c1)OCC(=O)N(CCc1scnc1C)C
• InChI: InChI=1S/C15H17ClN2O2S/c1-11-14(21-10-17-11)6-7-18(2)15(19)9-20-13-5-3-4-12(16)8-13/h3-5,8,10H,6-7,9H2,1-2H3
• InChIKey: HAYYYGAGCSZTFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chlorophenoxy)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]acetamide
• IUPAC传统名: 2-(3-chlorophenoxy)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]acetamide
• 别名: 2-(3-chlorophenoxy)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.614532
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4734209
• LogD (pH = 7.4): 2.4737446
• Log P: 2.4737487
• 摩尔折射率: 84.0882 cm^3
• 极化性: 32.461136 Å^3
• 极化表面积: 42.43 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: 0
• Log P: 2.3
• LOG S: -3.53
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6