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

• ChemBase编号: 666712
• 分子式: C14H16N2O2S
• 平均质量: 276.35404
• 单一同位素质量: 276.09324876
• SMILES: c1(ncoc1C)C(=O)NCc1c2c(sc1)CCCC2
• Canonical SMILES: O=C(c1ncoc1C)NCc1csc2c1CCCC2
• InChI: InChI=1S/C14H16N2O2S/c1-9-13(16-8-18-9)14(17)15-6-10-7-19-12-5-3-2-4-11(10)12/h7-8H,2-6H2,1H3,(H,15,17)
• InChIKey: BZEKAMJLSDZQEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.164506
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6644738
• LogD (pH = 7.4): 2.6644738
• Log P: 2.664474
• 摩尔折射率: 74.6589 cm^3
• 极化性: 27.527178 Å^3
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.67
• LOG S: -3.5
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 3