N,5-dimethyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

• ChemBase编号: 681298
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: c1(sc2c(c1)CC(CC2)C)C(=O)N(Cc1cc(no1)c1cnccc1)C
• Canonical SMILES: CC1CCc2c(C1)cc(s2)C(=O)N(Cc1onc(c1)c1cccnc1)C
• InChI: InChI=1S/C20H21N3O2S/c1-13-5-6-18-15(8-13)9-19(26-18)20(24)23(2)12-16-10-17(22-25-16)14-4-3-7-21-11-14/h3-4,7,9-11,13H,5-6,8,12H2,1-2H3
• InChIKey: JXRHUUIOBSNWII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• IUPAC传统名: N,5-dimethyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• 别名: N,5-dimethyl-N-{[3-(3-pyridinyl)-5-isoxazolyl]methyl}-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8642406
• LogD (pH = 7.4): 3.880049
• Log P: 3.8802552
• 摩尔折射率: 102.328 cm^3
• 极化性: 39.457916 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.34
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4