N-({3-[1-(cyclohex-2-en-1-yl)-1,2,5,6-tetrahydropyridin-3-yl]-1,2-oxazol-5-yl}methyl)-N-methylacetamide

• ChemBase编号: 565686
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: n1c(C2=CCCN(C2)C2C=CCCC2)cc(o1)CN(C(=O)C)C
• Canonical SMILES: CN(C(=O)C)Cc1cc(no1)C1=CCCN(C1)C1CCCC=C1
• InChI: InChI=1S/C18H25N3O2/c1-14(22)20(2)13-17-11-18(19-23-17)15-7-6-10-21(12-15)16-8-4-3-5-9-16/h4,7-8,11,16H,3,5-6,9-10,12-13H2,1-2H3
• InChIKey: JTZJISZPXGKMLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[1-(cyclohex-2-en-1-yl)-1,2,5,6-tetrahydropyridin-3-yl]-1,2-oxazol-5-yl}methyl)-N-methylacetamide
• IUPAC传统名: N-({3-[1-(cyclohex-2-en-1-yl)-5,6-dihydro-2H-pyridin-3-yl]-1,2-oxazol-5-yl}methyl)-N-methylacetamide
• 别名: N-{[3-(1-cyclohex-2-en-1-yl-1,2,5,6-tetrahydropyridin-3-yl)isoxazol-5-yl]methyl}-N-methylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.35155973
• LogD (pH = 7.4): 1.3389803
• Log P: 1.7823642
• 摩尔折射率: 93.2079 cm^3
• 极化性: 34.79763 Å^3
• 极化表面积: 49.58 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: 0
• Log P: 1.12
• LOG S: -2.46
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4