4-(1-{[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-4-carbonyl)morpholine

• ChemBase编号: 403824
• 分子式: C21H25F2N3O3
• 平均质量: 405.4383064
• 单一同位素质量: 405.18639812
• SMILES: c1(nc(c(o1)C)CN1CCC(C(=O)N2CCOCC2)CC1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1oc(c(n1)CN1CCC(CC1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C21H25F2N3O3/c1-14-19(24-20(29-14)17-3-2-16(22)12-18(17)23)13-25-6-4-15(5-7-25)21(27)26-8-10-28-11-9-26/h2-3,12,15H,4-11,13H2,1H3
• InChIKey: LTQJJHFPEOGOCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-4-carbonyl)morpholine
• IUPAC传统名: 4-(1-{[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-4-carbonyl)morpholine
• 别名: 4-[(1-{[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-piperidinyl)carbonyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.14428757
• LogD (pH = 7.4): 1.5302056
• Log P: 1.9427611
• 摩尔折射率: 114.544 cm^3
• 极化性: 39.982334 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 1.34
• LOG S: -2.44
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4