2-ethyl-4-methyl-N-(oxolan-2-ylmethyl)-N-[(2E)-3-phenylprop-2-en-1-yl]-1,3-thiazole-5-carboxamide

• ChemBase编号: 358022
• 分子式: C21H26N2O2S
• 平均质量: 370.50834
• 单一同位素质量: 370.17149908
• SMILES: c1(C(=O)N(CC2OCCC2)C/C=C/c2ccccc2)c(nc(s1)CC)C
• Canonical SMILES: CCc1nc(c(s1)C(=O)N(CC1CCCO1)C/C=C/c1ccccc1)C
• InChI: InChI=1S/C21H26N2O2S/c1-3-19-22-16(2)20(26-19)21(24)23(15-18-12-8-14-25-18)13-7-11-17-9-5-4-6-10-17/h4-7,9-11,18H,3,8,12-15H2,1-2H3/b11-7+
• InChIKey: XFOOEKGGAWYBQO-YRNVUSSQSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-methyl-N-(oxolan-2-ylmethyl)-N-[(2E)-3-phenylprop-2-en-1-yl]-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-ethyl-4-methyl-N-(oxolan-2-ylmethyl)-N-[(2E)-3-phenylprop-2-en-1-yl]-1,3-thiazole-5-carboxamide
• 别名: 2-ethyl-4-methyl-N-[(2E)-3-phenylprop-2-en-1-yl]-N-(tetrahydrofuran-2-ylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7703497
• LogD (pH = 7.4): 3.7704182
• Log P: 3.7704191
• 摩尔折射率: 106.7673 cm^3
• 极化性: 40.434242 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.23
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7