4-{6-[1-(3-ethyl-1,2-oxazole-5-carbonyl)piperidin-3-yl]pyrimidin-4-yl}morpholine

• ChemBase编号: 668441
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(C(=O)N2CC(c3cc(N4CCOCC4)ncn3)CCC2)onc(c1)CC
• Canonical SMILES: CCc1noc(c1)C(=O)N1CCCC(C1)c1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C19H25N5O3/c1-2-15-10-17(27-22-15)19(25)24-5-3-4-14(12-24)16-11-18(21-13-20-16)23-6-8-26-9-7-23/h10-11,13-14H,2-9,12H2,1H3
• InChIKey: LHCQWVHGDWNUQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-[1-(3-ethyl-1,2-oxazole-5-carbonyl)piperidin-3-yl]pyrimidin-4-yl}morpholine
• IUPAC传统名: 4-{6-[1-(3-ethyl-1,2-oxazole-5-carbonyl)piperidin-3-yl]pyrimidin-4-yl}morpholine
• 别名: 4-(6-{1-[(3-ethyl-5-isoxazolyl)carbonyl]-3-piperidinyl}-4-pyrimidinyl)morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4565864
• LogD (pH = 7.4): 1.5045137
• Log P: 1.5051612
• 摩尔折射率: 102.1823 cm^3
• 极化性: 37.572594 Å^3
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.96
• LOG S: -2.4
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 4