5-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl}-N,4-dimethyl-1,3-thiazol-2-amine

• ChemBase编号: 574593
• 分子式: C16H23N5O3S
• 平均质量: 365.45052
• 单一同位素质量: 365.15216062
• SMILES: c1(C(=O)N2CC(c3nc(no3)CCOC)CCC2)c(nc(s1)NC)C
• Canonical SMILES: COCCc1noc(n1)C1CCCN(C1)C(=O)c1sc(nc1C)NC
• InChI: InChI=1S/C16H23N5O3S/c1-10-13(25-16(17-2)18-10)15(22)21-7-4-5-11(9-21)14-19-12(20-24-14)6-8-23-3/h11H,4-9H2,1-3H3,(H,17,18)
• InChIKey: CVWOMOMJVFMLAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl}-N,4-dimethyl-1,3-thiazol-2-amine
• IUPAC传统名: 5-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl}-N,4-dimethyl-1,3-thiazol-2-amine
• 别名: 5-({3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-piperidinyl}carbonyl)-N,4-dimethyl-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 15.841091
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2904214
• LogD (pH = 7.4): 1.2906102
• Log P: 1.2906126
• 摩尔折射率: 96.6571 cm^3
• 极化性: 35.161476 Å^3
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.65
• LOG S: -2.62
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 6