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

• ChemBase编号: 378438
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: C(=O)(c1c(onc1C)C)N(C(C1=CCCN(C1)CC(=O)N(C)C)C)C
• Canonical SMILES: CN(C(=O)CN1CCC=C(C1)C(N(C(=O)c1c(C)noc1C)C)C)C
• InChI: InChI=1S/C18H28N4O3/c1-12-17(14(3)25-19-12)18(24)21(6)13(2)15-8-7-9-22(10-15)11-16(23)20(4)5/h8,13H,7,9-11H2,1-6H3
• InChIKey: GLWUVTHDTLWRKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9299556
• LogD (pH = 7.4): -0.41384667
• Log P: -0.18262844
• 摩尔折射率: 99.1201 cm^3
• 极化性: 36.572124 Å^3
• 极化表面积: 69.89 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: 0
• Log P: -0.18
• LOG S: -2.9
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 5