3-(4-methyl-1,3-thiazol-5-yl)-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}propanamide

• ChemBase编号: 668561
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: c1(nc(on1)CCNC(=O)CCc1c(ncs1)C)c1ncccc1
• Canonical SMILES: O=C(CCc1scnc1C)NCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C16H17N5O2S/c1-11-13(24-10-19-11)5-6-14(22)18-9-7-15-20-16(21-23-15)12-4-2-3-8-17-12/h2-4,8,10H,5-7,9H2,1H3,(H,18,22)
• InChIKey: YXUYJKNFEFLWQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}propanamide
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}propanamide
• 别名: 3-(4-methyl-1,3-thiazol-5-yl)-N-{2-[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.879214
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.823573
• LogD (pH = 7.4): 1.8239479
• Log P: 1.8239527
• 摩尔折射率: 100.5608 cm^3
• 极化性: 34.42251 Å^3
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.64
• LOG S: -2.25
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 7