5-methyl-N-[(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)methyl]-3-phenyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 723990
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c1(c(noc1C)c1ccccc1)C(=O)NCC1=CCCN(C1)C
• Canonical SMILES: CN1CCC=C(C1)CNC(=O)c1c(C)onc1c1ccccc1
• InChI: InChI=1S/C18H21N3O2/c1-13-16(17(20-23-13)15-8-4-3-5-9-15)18(22)19-11-14-7-6-10-21(2)12-14/h3-5,7-9H,6,10-12H2,1-2H3,(H,19,22)
• InChIKey: NNODEDUGEXGSLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)methyl]-3-phenyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: 5-methyl-N-[(1-methyl-5,6-dihydro-2H-pyridin-3-yl)methyl]-3-phenyl-1,2-oxazole-4-carboxamide
• 别名: 5-methyl-N-[(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)methyl]-3-phenylisoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.859745
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.70697844
• LogD (pH = 7.4): 1.0668374
• Log P: 1.9604331
• 摩尔折射率: 92.2771 cm^3
• 极化性: 35.3194 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.61
• LOG S: -2.84
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4