2-(2H-1,3-benzodioxol-5-yl)-N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]acetamide

• ChemBase编号: 355992
• 分子式: C16H18N2O3S
• 平均质量: 318.39072
• 单一同位素质量: 318.10381345
• SMILES: n1c(sc(c1C)C)CCNC(=O)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Cc1ccc2c(c1)OCO2)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C16H18N2O3S/c1-10-11(2)22-16(18-10)5-6-17-15(19)8-12-3-4-13-14(7-12)21-9-20-13/h3-4,7H,5-6,8-9H2,1-2H3,(H,17,19)
• InChIKey: MVVSWKMUHNOJSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.999989
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1204677
• LogD (pH = 7.4): 2.1216223
• Log P: 2.121637
• 摩尔折射率: 83.3466 cm^3
• 极化性: 32.291527 Å^3
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.84
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 5