3,5-dimethyl-N-{2-[2-(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)-1,3-thiazol-4-yl]ethyl}-1,2-oxazole-4-carboxamide

• ChemBase编号: 389918
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: c1(c(onc1C)C)C(=O)NCCc1nc(C2=CCCN(C2)C)sc1
• Canonical SMILES: CN1CCC=C(C1)c1scc(n1)CCNC(=O)c1c(C)noc1C
• InChI: InChI=1S/C17H22N4O2S/c1-11-15(12(2)23-20-11)16(22)18-7-6-14-10-24-17(19-14)13-5-4-8-21(3)9-13/h5,10H,4,6-9H2,1-3H3,(H,18,22)
• InChIKey: MOIRIFBGCQWOEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-N-{2-[2-(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)-1,3-thiazol-4-yl]ethyl}-1,2-oxazole-4-carboxamide
• IUPAC传统名: 3,5-dimethyl-N-{2-[2-(1-methyl-5,6-dihydro-2H-pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}-1,2-oxazole-4-carboxamide
• 别名: 3,5-dimethyl-N-{2-[2-(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)-1,3-thiazol-4-yl]ethyl}isoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.339137
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9420767
• LogD (pH = 7.4): 0.75096536
• Log P: 1.1995087
• 摩尔折射率: 96.1034 cm^3
• 极化性: 35.449524 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.67
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5