4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]benzamide

• ChemBase编号: 438059
• 分子式: C17H17N5O2S
• 平均质量: 355.41418
• 单一同位素质量: 355.11029581
• SMILES: n1c(noc1C1CC1)c1ccc(C(=O)N(Cc2c(nns2)C)C)cc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)c1noc(n1)C1CC1)Cc1snnc1C
• InChI: InChI=1S/C17H17N5O2S/c1-10-14(25-21-19-10)9-22(2)17(23)13-7-3-11(4-8-13)15-18-16(24-20-15)12-5-6-12/h3-4,7-8,12H,5-6,9H2,1-2H3
• InChIKey: PYOSVOCIRDZMLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]benzamide
• IUPAC传统名: 4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]benzamide
• 别名: 4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7414033
• LogD (pH = 7.4): 2.7414043
• Log P: 2.7414045
• 摩尔折射率: 106.0831 cm^3
• 极化性: 35.289383 Å^3
• 极化表面积: 85.01 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: 6
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.58
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 5