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

• ChemBase编号: 697792
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: c1(C(=O)N2CC(c3cc(nc(n3)C)N3CCOCC3)CCC2)onc(c1)CC
• Canonical SMILES: CCc1noc(c1)C(=O)N1CCCC(C1)c1cc(nc(n1)C)N1CCOCC1
• InChI: InChI=1S/C20H27N5O3/c1-3-16-11-18(28-23-16)20(26)25-6-4-5-15(13-25)17-12-19(22-14(2)21-17)24-7-9-27-10-8-24/h11-12,15H,3-10,13H2,1-2H3
• InChIKey: SUYHSJNCAFALLP-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]-2-methylpyrimidin-4-yl}morpholine
• IUPAC传统名: 4-{6-[1-(3-ethyl-1,2-oxazole-5-carbonyl)piperidin-3-yl]-2-methylpyrimidin-4-yl}morpholine
• 别名: 4-(6-{1-[(3-ethyl-5-isoxazolyl)carbonyl]-3-piperidinyl}-2-methyl-4-pyrimidinyl)morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7178499
• LogD (pH = 7.4): 2.0855246
• Log P: 2.093002
• 摩尔折射率: 106.8067 cm^3
• 极化性: 39.330482 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: -0.67
• LOG S: -2.75
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 4