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

• ChemBase编号: 408678
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(c(onc1C)C)CN1CC(=CCC1)c1noc(c1)CN(C(=O)C)C
• Canonical SMILES: CN(C(=O)C)Cc1onc(c1)C1=CCCN(C1)Cc1c(C)noc1C
• InChI: InChI=1S/C18H24N4O3/c1-12-17(13(2)24-19-12)11-22-7-5-6-15(9-22)18-8-16(25-20-18)10-21(4)14(3)23/h6,8H,5,7,9-11H2,1-4H3
• InChIKey: BUAQKERFRDNLCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2091354
• LogD (pH = 7.4): 0.34601358
• Log P: 0.60905796
• 摩尔折射率: 97.0269 cm^3
• 极化性: 35.694744 Å^3
• 极化表面积: 75.61 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: 6
• 质子供体: 0
• Log P: -0.16
• LOG S: -2.89
• 极化表面积: 75.61 Å^2
• 可自由旋转的化学键: 5