N-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 517384
• 分子式: C16H22N2O3S
• 平均质量: 322.42248
• 单一同位素质量: 322.13511357
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCC(Cc1occc1)CO
• Canonical SMILES: OCC(Cc1ccco1)CNC(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C16H22N2O3S/c1-10(2)16-18-11(3)14(22-16)15(20)17-8-12(9-19)7-13-5-4-6-21-13/h4-6,10,12,19H,7-9H2,1-3H3,(H,17,20)
• InChIKey: LSLHGIOEHWBHLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-2-isopropyl-4-methyl-1,3-thiazole-5-carboxamide
• 别名: N-[3-(2-furyl)-2-(hydroxymethyl)propyl]-2-isopropyl-4-methyl-1,3-thiazole-5-carboxamide

理论计算性质

Provided by Chembridge

• LOG S: -3.16
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2
• Log P: 1.88

JChem

• 摩尔折射率: 86.0742 cm^3
• 极化性: 32.655727 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
• Acid pKa: 13.855868
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6685865
• LogD (pH = 7.4): 1.6686436
• Log P: 1.6686445