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

• ChemBase编号: 728146
• 分子式: C15H19N3O3S
• 平均质量: 321.39466
• 单一同位素质量: 321.11471248
• SMILES: c1(sc2c(c1)CC(CC2)C)C(=O)NCCOc1nonc1C
• Canonical SMILES: CC1CCc2c(C1)cc(s2)C(=O)NCCOc1nonc1C
• InChI: InChI=1S/C15H19N3O3S/c1-9-3-4-12-11(7-9)8-13(22-12)14(19)16-5-6-20-15-10(2)17-21-18-15/h8-9H,3-7H2,1-2H3,(H,16,19)
• InChIKey: DYPHQLYWRQMXKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.621078
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7908788
• LogD (pH = 7.4): 2.7908788
• Log P: 2.7908788
• 摩尔折射率: 84.7197 cm^3
• 极化性: 31.094725 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.33
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5