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

• ChemBase编号: 626467
• 分子式: C15H20N4O3S
• 平均质量: 336.4093
• 单一同位素质量: 336.12561152
• SMILES: n1c(onc1CCNC(=O)CCc1c(ncs1)C)C1OCCC1
• Canonical SMILES: O=C(CCc1scnc1C)NCCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C15H20N4O3S/c1-10-12(23-9-17-10)4-5-14(20)16-7-6-13-18-15(22-19-13)11-3-2-8-21-11/h9,11H,2-8H2,1H3,(H,16,20)
• InChIKey: DWTWKULSIJWEBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.732115
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1471028
• LogD (pH = 7.4): 1.1474776
• Log P: 1.1474825
• 摩尔折射率: 86.0427 cm^3
• 极化性: 32.437695 Å^3
• 极化表面积: 90.14 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: -0.71
• LOG S: -2.36
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 7