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

• ChemBase编号: 670697
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: c1(c(onc1C)C)CN1CC(=CCC1)CCNC(=O)C
• Canonical SMILES: CC(=O)NCCC1=CCCN(C1)Cc1c(C)noc1C
• InChI: InChI=1S/C15H23N3O2/c1-11-15(12(2)20-17-11)10-18-8-4-5-14(9-18)6-7-16-13(3)19/h5H,4,6-10H2,1-3H3,(H,16,19)
• InChIKey: JKALBWGRXYKWFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.47147
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2943983
• LogD (pH = 7.4): -0.5257305
• Log P: 0.21768753
• 摩尔折射率: 80.8015 cm^3
• 极化性: 30.018974 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 0.05
• LOG S: -2.58
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5