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

• ChemBase编号: 536738
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: C(=O)(N(C(C1=CCCN(C1)CC(=O)Nc1noc(c1)C)C)C)N(C)C
• Canonical SMILES: O=C(Nc1noc(c1)C)CN1CCC=C(C1)C(N(C(=O)N(C)C)C)C
• InChI: InChI=1S/C17H27N5O3/c1-12-9-15(19-25-12)18-16(23)11-22-8-6-7-14(10-22)13(2)21(5)17(24)20(3)4/h7,9,13H,6,8,10-11H2,1-5H3,(H,18,19,23)
• InChIKey: KHUJLRODKWXXGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{1-[(dimethylcarbamoyl)(methyl)amino]ethyl}-1,2,3,6-tetrahydropyridin-1-yl)-N-(5-methyl-1,2-oxazol-3-yl)acetamide
• IUPAC传统名: 2-(3-{1-[(dimethylcarbamoyl)(methyl)amino]ethyl}-5,6-dihydro-2H-pyridin-1-yl)-N-(5-methyl-1,2-oxazol-3-yl)acetamide
• 别名: 2-[5-{1-[[(dimethylamino)carbonyl](methyl)amino]ethyl}-3,6-dihydropyridin-1(2H)-yl]-N-(5-methylisoxazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.057171
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.36122146
• LogD (pH = 7.4): 0.31274444
• Log P: 0.33398348
• 摩尔折射率: 99.3034 cm^3
• 极化性: 36.16195 Å^3
• 极化表面积: 81.92 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: 1
• Log P: 0.5
• LOG S: -2.17
• 极化表面积: 81.92 Å^2
• 可自由旋转的化学键: 5