N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)acetamide

• ChemBase编号: 666797
• 分子式: C17H20N2O3S
• 平均质量: 332.4173
• 单一同位素质量: 332.11946351
• SMILES: C(=O)(N(C(c1cc2c(OCCO2)cc1)C)C)Cc1nc(sc1)C
• Canonical SMILES: O=C(N(C(c1ccc2c(c1)OCCO2)C)C)Cc1csc(n1)C
• InChI: InChI=1S/C17H20N2O3S/c1-11(13-4-5-15-16(8-13)22-7-6-21-15)19(3)17(20)9-14-10-23-12(2)18-14/h4-5,8,10-11H,6-7,9H2,1-3H3
• InChIKey: FKQRQALXTZYDLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• IUPAC传统名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• 别名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.071935
• LogD (pH = 7.4): 2.073275
• Log P: 2.073292
• 摩尔折射率: 88.2471 cm^3
• 极化性: 34.20459 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.73
• LOG S: -3.1
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4