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

• ChemBase编号: 786480
• 分子式: C19H21N5O2S
• 平均质量: 383.46734
• 单一同位素质量: 383.14159594
• SMILES: c1(C2N(Cc3cc(C(=O)Nc4ncns4)ccc3)CCC2)c(onc1C)C
• Canonical SMILES: O=C(c1cccc(c1)CN1CCCC1c1c(C)noc1C)Nc1ncns1
• InChI: InChI=1S/C19H21N5O2S/c1-12-17(13(2)26-23-12)16-7-4-8-24(16)10-14-5-3-6-15(9-14)18(25)22-19-20-11-21-27-19/h3,5-6,9,11,16H,4,7-8,10H2,1-2H3,(H,20,21,22,25)
• InChIKey: JVJWFCVENDTDRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.44665
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.644489
• LogD (pH = 7.4): 2.378098
• Log P: 2.9360907
• 摩尔折射率: 107.6362 cm^3
• 极化性: 39.01428 Å^3
• 极化表面积: 84.15 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: 1
• Log P: 1.48
• LOG S: -3.26
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 5