N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 641960
• 分子式: C17H20N2O3S
• 平均质量: 332.4173
• 单一同位素质量: 332.11946351
• SMILES: c1(nc(sc1)CCC)C(=O)NCCC1Oc2c(OC1)cccc2
• Canonical SMILES: CCCc1scc(n1)C(=O)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C17H20N2O3S/c1-2-5-16-19-13(11-23-16)17(20)18-9-8-12-10-21-14-6-3-4-7-15(14)22-12/h3-4,6-7,11-12H,2,5,8-10H2,1H3,(H,18,20)
• InChIKey: KMLLFNZHJLHYFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2-propyl-1,3-thiazole-4-carboxamide
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2-propyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.617269
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7949524
• LogD (pH = 7.4): 2.7949548
• Log P: 2.7949548
• 摩尔折射率: 88.1201 cm^3
• 极化性: 34.01492 Å^3
• 极化表面积: 60.45 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: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -3.95
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 6