N-(1-benzothiophen-2-ylmethyl)-N,4-dimethyl-1,3-oxazole-5-carboxamide

• ChemBase编号: 550257
• 分子式: C15H14N2O2S
• 平均质量: 286.34886
• 单一同位素质量: 286.0775987
• SMILES: c1(C(=O)N(Cc2sc3c(c2)cccc3)C)c(nco1)C
• Canonical SMILES: Cc1ncoc1C(=O)N(Cc1cc2c(s1)cccc2)C
• InChI: InChI=1S/C15H14N2O2S/c1-10-14(19-9-16-10)15(18)17(2)8-12-7-11-5-3-4-6-13(11)20-12/h3-7,9H,8H2,1-2H3
• InChIKey: FEDWXBQBUGPOSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzothiophen-2-ylmethyl)-N,4-dimethyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-(1-benzothiophen-2-ylmethyl)-N,4-dimethyl-1,3-oxazole-5-carboxamide
• 别名: N-(1-benzothien-2-ylmethyl)-N,4-dimethyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9974381
• LogD (pH = 7.4): 1.9974382
• Log P: 1.9974383
• 摩尔折射率: 77.845 cm^3
• 极化性: 30.353035 Å^3
• 极化表面积: 46.34 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: 0
• Log P: 2.73
• LOG S: -3.62
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 3