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

• ChemBase编号: 791251
• 分子式: C19H19N3O2S
• 平均质量: 353.43806
• 单一同位素质量: 353.11979786
• SMILES: c1(C(=O)N(Cc2cc(no2)c2ccncc2)C)scc2c1CCCC2
• Canonical SMILES: CN(C(=O)c1scc2c1CCCC2)Cc1onc(c1)c1ccncc1
• InChI: InChI=1S/C19H19N3O2S/c1-22(19(23)18-16-5-3-2-4-14(16)12-25-18)11-15-10-17(21-24-15)13-6-8-20-9-7-13/h6-10,12H,2-5,11H2,1H3
• InChIKey: SVYWDXVPEALXAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4560032
• LogD (pH = 7.4): 3.460736
• Log P: 3.4607968
• 摩尔折射率: 97.8413 cm^3
• 极化性: 37.612087 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: 2.29
• LOG S: -3.73
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4