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

• ChemBase编号: 313990
• 分子式: C22H28FN3O4
• 平均质量: 417.4738232
• 单一同位素质量: 417.20638461
• SMILES: n1c(c(oc1c1cc(c(cc1)F)OC)C)CN1CCC(C(=O)N2CCOCC2)CC1
• Canonical SMILES: COc1cc(ccc1F)c1oc(c(n1)CN1CCC(CC1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C22H28FN3O4/c1-15-19(24-21(30-15)17-3-4-18(23)20(13-17)28-2)14-25-7-5-16(6-8-25)22(27)26-9-11-29-12-10-26/h3-4,13,16H,5-12,14H2,1-2H3
• InChIKey: DPFMNTCONPFQBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5207937
• LogD (pH = 7.4): 1.1790448
• Log P: 1.6423879
• 摩尔折射率: 120.7908 cm^3
• 极化性: 42.792057 Å^3
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.07
• LOG S: -2.06
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 4