N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-methyl-1-benzothiophene-2-carboxamide

• ChemBase编号: 424042
• 分子式: C16H16N2O2S
• 平均质量: 300.37544
• 单一同位素质量: 300.09324876
• SMILES: c1(sc2c(c1)cccc2)C(=O)N(Cc1onc(c1)CC)C
• Canonical SMILES: CCc1noc(c1)CN(C(=O)c1cc2c(s1)cccc2)C
• InChI: InChI=1S/C16H16N2O2S/c1-3-12-9-13(20-17-12)10-18(2)16(19)15-8-11-6-4-5-7-14(11)21-15/h4-9H,3,10H2,1-2H3
• InChIKey: JZJWDPFEVGRIHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-methyl-1-benzothiophene-2-carboxamide
• IUPAC传统名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-methyl-1-benzothiophene-2-carboxamide
• 别名: N-[(3-ethylisoxazol-5-yl)methyl]-N-methyl-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1206248
• LogD (pH = 7.4): 3.120628
• Log P: 3.120628
• 摩尔折射率: 83.2045 cm^3
• 极化性: 32.20192 Å^3
• 极化表面积: 46.34 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: 0
• Log P: 3.15
• LOG S: -4.08
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4