N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}-3,5-dimethyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 549902
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(C(=O)NC(c2c(nc(nc2)N2CCCCCCC2)C)C)c(onc1C)C
• Canonical SMILES: CC(c1cnc(nc1C)N1CCCCCCC1)NC(=O)c1c(C)noc1C
• InChI: InChI=1S/C20H29N5O2/c1-13(22-19(26)18-15(3)24-27-16(18)4)17-12-21-20(23-14(17)2)25-10-8-6-5-7-9-11-25/h12-13H,5-11H2,1-4H3,(H,22,26)
• InChIKey: MVDPZPMLPAIHPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}-3,5-dimethyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}-3,5-dimethyl-1,2-oxazole-4-carboxamide
• 别名: N-{1-[2-(1-azocanyl)-4-methyl-5-pyrimidinyl]ethyl}-3,5-dimethyl-4-isoxazolecarboxamide

理论计算性质

JChem

• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.395096
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6095717
• LogD (pH = 7.4): 2.618169
• Log P: 2.6182804
• 摩尔折射率: 107.2221 cm^3
• 极化性: 39.250137 Å^3

Provided by Chembridge

• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 2.99
• LOG S: -5.76