2-(dimethyl-1,3-thiazol-5-yl)-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)acetamide

• ChemBase编号: 671415
• 分子式: C17H22N2O2S2
• 平均质量: 350.49878
• 单一同位素质量: 350.11226995
• SMILES: c1(CC(=O)N(Cc2cscc2)CC2OCCC2)sc(nc1C)C
• Canonical SMILES: O=C(N(Cc1cscc1)CC1CCCO1)Cc1sc(nc1C)C
• InChI: InChI=1S/C17H22N2O2S2/c1-12-16(23-13(2)18-12)8-17(20)19(9-14-5-7-22-11-14)10-15-4-3-6-21-15/h5,7,11,15H,3-4,6,8-10H2,1-2H3
• InChIKey: IPVAIVIXBCTNDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)acetamide
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)acetamide
• 别名: 2-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2186947
• LogD (pH = 7.4): 2.220551
• Log P: 2.2205749
• 摩尔折射率: 92.979 cm^3
• 极化性: 35.807636 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: 1.85
• LOG S: -3.34
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6