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

• ChemBase编号: 460432
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: c1(sc2c(c1)CC(CC2)C)C(=O)N(Cc1nc(on1)CC)C
• Canonical SMILES: CCc1onc(n1)CN(C(=O)c1cc2c(s1)CCC(C2)C)C
• InChI: InChI=1S/C16H21N3O2S/c1-4-15-17-14(18-21-15)9-19(3)16(20)13-8-11-7-10(2)5-6-12(11)22-13/h8,10H,4-7,9H2,1-3H3
• InChIKey: DBZFKVRKAXQRTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N,5-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• IUPAC传统名: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N,5-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• 别名: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N,5-dimethyl-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): 3.8579624
• LogD (pH = 7.4): 3.8579624
• Log P: 3.8579624
• 摩尔折射率: 87.5956 cm^3
• 极化性: 32.191982 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: 3.16
• LOG S: -4.23
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4