2-ethyl-4-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1,3-oxazole-5-carboxamide

• ChemBase编号: 367229
• 分子式: C16H20N2O2S
• 平均质量: 304.4072
• 单一同位素质量: 304.12454889
• SMILES: c1(c(nc(o1)CC)C)C(=O)NCc1c2c(sc1)CCCC2
• Canonical SMILES: CCc1nc(c(o1)C(=O)NCc1csc2c1CCCC2)C
• InChI: InChI=1S/C16H20N2O2S/c1-3-14-18-10(2)15(20-14)16(19)17-8-11-9-21-13-7-5-4-6-12(11)13/h9H,3-8H2,1-2H3,(H,17,19)
• InChIKey: HUMLYFBDVRKJSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1,3-oxazole-5-carboxamide
• IUPAC传统名: 2-ethyl-4-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1,3-oxazole-5-carboxamide
• 别名: 2-ethyl-4-methyl-N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.853207
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9540334
• LogD (pH = 7.4): 2.954034
• Log P: 2.954034
• 摩尔折射率: 83.4178 cm^3
• 极化性: 31.115482 Å^3
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -3.89
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 4