2-(dimethyl-1,3-thiazol-5-yl)-N-[2-(furan-2-ylmethyl)-3-hydroxypropyl]acetamide

• ChemBase编号: 410528
• 分子式: C15H20N2O3S
• 平均质量: 308.3959
• 单一同位素质量: 308.11946351
• SMILES: c1(sc(nc1C)C)CC(=O)NCC(Cc1occc1)CO
• Canonical SMILES: OCC(Cc1ccco1)CNC(=O)Cc1sc(nc1C)C
• InChI: InChI=1S/C15H20N2O3S/c1-10-14(21-11(2)17-10)7-15(19)16-8-12(9-18)6-13-4-3-5-20-13/h3-5,12,18H,6-9H2,1-2H3,(H,16,19)
• InChIKey: LJCPUUIHQRNATQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-N-[2-(furan-2-ylmethyl)-3-hydroxypropyl]acetamide
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-N-[2-(furan-2-ylmethyl)-3-hydroxypropyl]acetamide
• 别名: 2-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[3-(2-furyl)-2-(hydroxymethyl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.8404665
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.4034073
• LogD (pH = 7.4): 0.40526402
• Log P: 0.40528777
• 摩尔折射率: 80.9242 cm^3
• 极化性: 31.014248 Å^3
• 极化表面积: 75.36 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: 2
• Log P: 0.83
• LOG S: -2.16
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 7