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

• ChemBase编号: 755425
• 分子式: C17H18N6O2S
• 平均质量: 370.42882
• 单一同位素质量: 370.12119485
• SMILES: c1(nc(no1)C)C1N(Cc2cc(C(=O)Nc3scnn3)ccc2)CCC1
• Canonical SMILES: Cc1noc(n1)C1CCCN1Cc1cccc(c1)C(=O)Nc1nncs1
• InChI: InChI=1S/C17H18N6O2S/c1-11-19-16(25-22-11)14-6-3-7-23(14)9-12-4-2-5-13(8-12)15(24)20-17-21-18-10-26-17/h2,4-5,8,10,14H,3,6-7,9H2,1H3,(H,20,21,24)
• InChIKey: BGWREUVWQGIALT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.449633
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9077302
• LogD (pH = 7.4): 1.8770666
• Log P: 1.9263242
• 摩尔折射率: 101.4051 cm^3
• 极化性: 36.41189 Å^3
• 极化表面积: 97.04 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: 7
• 质子供体: 1
• Log P: 0.48
• LOG S: -2.31
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 5