N-methyl-2-(oxolan-2-ylmethoxy)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase编号: 720907
• 分子式: C16H20N2O3S2
• 平均质量: 352.4716
• 单一同位素质量: 352.09153451
• SMILES: n1c(scc1CN(C(=O)COCC1OCCC1)C)c1sccc1
• Canonical SMILES: O=C(N(Cc1csc(n1)c1cccs1)C)COCC1CCCO1
• InChI: InChI=1S/C16H20N2O3S2/c1-18(15(19)10-20-9-13-4-2-6-21-13)8-12-11-23-16(17-12)14-5-3-7-22-14/h3,5,7,11,13H,2,4,6,8-10H2,1H3
• InChIKey: YZLLFKLLWGMETG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(oxolan-2-ylmethoxy)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• IUPAC传统名: N-methyl-2-(oxolan-2-ylmethoxy)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• 别名: N-methyl-2-(tetrahydro-2-furanylmethoxy)-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 19.792063
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9281613
• LogD (pH = 7.4): 1.928187
• Log P: 1.9281874
• 摩尔折射率: 100.2577 cm^3
• 极化性: 35.54314 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.21
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7