3-(3-chloro-1,2-oxazol-5-yl)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}propanamide

• ChemBase编号: 654382
• 分子式: C15H18ClN5O3
• 平均质量: 351.78812
• 单一同位素质量: 351.10981714
• SMILES: c1(N2CCOCC2)cc(ncn1)CNC(=O)CCc1cc(no1)Cl
• Canonical SMILES: O=C(CCc1onc(c1)Cl)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C15H18ClN5O3/c16-13-8-12(24-20-13)1-2-15(22)17-9-11-7-14(19-10-18-11)21-3-5-23-6-4-21/h7-8,10H,1-6,9H2,(H,17,22)
• InChIKey: KAWNYPKXFSPSTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1,2-oxazol-5-yl)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}propanamide
• IUPAC传统名: 3-(3-chloro-1,2-oxazol-5-yl)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}propanamide
• 别名: 3-(3-chloro-5-isoxazolyl)-N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.793319
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7666102
• LogD (pH = 7.4): 0.7912687
• Log P: 0.7915927
• 摩尔折射率: 90.5964 cm^3
• 极化性: 33.262295 Å^3
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.29
• LOG S: -1.97
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 6