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

• ChemBase编号: 821354
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: c1(sc2c(c1)CC(CC2)C)C(=O)N(Cc1nc(no1)C1CC1)C
• Canonical SMILES: CC1CCc2c(C1)cc(s2)C(=O)N(Cc1onc(n1)C1CC1)C
• InChI: InChI=1S/C17H21N3O2S/c1-10-3-6-13-12(7-10)8-14(23-13)17(21)20(2)9-15-18-16(19-22-15)11-4-5-11/h8,10-11H,3-7,9H2,1-2H3
• InChIKey: ZLMKDZFQPQULBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N,5-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• IUPAC传统名: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N,5-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• 别名: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-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): 3.9241896
• LogD (pH = 7.4): 3.9241896
• Log P: 3.9241896
• 摩尔折射率: 90.3679 cm^3
• 极化性: 33.307507 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: 2.6
• LOG S: -3.84
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4