5-cyclopropyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1,3,4-oxadiazol-2-amine

• ChemBase编号: 588440
• 分子式: C14H17N3OS
• 平均质量: 275.36928
• 单一同位素质量: 275.10923318
• SMILES: o1c(nnc1NCc1c2c(sc1)CCCC2)C1CC1
• Canonical SMILES: C1CCc2c(C1)c(CNc1nnc(o1)C1CC1)cs2
• InChI: InChI=1S/C14H17N3OS/c1-2-4-12-11(3-1)10(8-19-12)7-15-14-17-16-13(18-14)9-5-6-9/h8-9H,1-7H2,(H,15,17)
• InChIKey: IHJYVYZRSWGRPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1,3,4-oxadiazol-2-amine
• IUPAC传统名: 5-cyclopropyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1,3,4-oxadiazol-2-amine
• 别名: 5-cyclopropyl-N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)-1,3,4-oxadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 10.642503
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1041791
• LogD (pH = 7.4): 3.1039472
• Log P: 3.1041834
• 摩尔折射率: 77.6293 cm^3
• 极化性: 27.888424 Å^3
• 极化表面积: 50.95 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: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.38
• 极化表面积: 50.95 Å^2
• 可自由旋转的化学键: 4