4-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]thiomorpholine

• ChemBase编号: 833746
• 分子式: C16H17N3O2S
• 平均质量: 315.39008
• 单一同位素质量: 315.1041478
• SMILES: n1c(noc1C1CC1)c1ccc(C(=O)N2CCSCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1noc(n1)C1CC1)N1CCSCC1
• InChI: InChI=1S/C16H17N3O2S/c20-16(19-7-9-22-10-8-19)13-5-1-11(2-6-13)14-17-15(21-18-14)12-3-4-12/h1-2,5-6,12H,3-4,7-10H2
• InChIKey: LNESQMCQQTWFTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]thiomorpholine
• IUPAC传统名: 4-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]thiomorpholine
• 别名: 4-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]thiomorpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.632576
• LogD (pH = 7.4): 2.632576
• Log P: 2.632576
• 摩尔折射率: 98.157 cm^3
• 极化性: 32.973873 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.63
• LOG S: -2.89
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3