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

• ChemBase编号: 571639
• 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)c1ccncc1)C
• Canonical SMILES: CC1CCc2c(C1)cc(s2)C(=O)N(Cc1onc(c1)c1ccncc1)C
• InChI: InChI=1S/C20H21N3O2S/c1-13-3-4-18-15(9-13)10-19(26-18)20(24)23(2)12-16-11-17(22-25-16)14-5-7-21-8-6-14/h5-8,10-11,13H,3-4,9,12H2,1-2H3
• InChIKey: KQWAEXXYSACPEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-N-{[3-(pyridin-4-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-4-yl)-1,2-oxazol-5-yl]methyl}-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• 别名: N,5-dimethyl-N-{[3-(4-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): 3.8754616
• LogD (pH = 7.4): 3.8801944
• Log P: 3.8802552
• 摩尔折射率: 102.328 cm^3
• 极化性: 39.45586 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: 2.79
• LOG S: -4.26
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4