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

• ChemBase编号: 507569
• 分子式: C27H31N3O3
• 平均质量: 445.55334
• 单一同位素质量: 445.23654187
• SMILES: n1c(c(oc1c1ccc(cc1)c1ccccc1)C)CN1CC(C(=O)N2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)Cc1nc(oc1C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C27H31N3O3/c1-20-25(19-29-13-5-8-24(18-29)27(31)30-14-16-32-17-15-30)28-26(33-20)23-11-9-22(10-12-23)21-6-3-2-4-7-21/h2-4,6-7,9-12,24H,5,8,13-19H2,1H3
• InChIKey: DHLDUEUWGRGJNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.94978833
• LogD (pH = 7.4): 2.718331
• Log P: 3.46049
• 摩尔折射率: 139.0934 cm^3
• 极化性: 51.541283 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 4.2
• LOG S: -3.47
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5