2-(2-methoxyethyl)-4-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}morpholine

• ChemBase编号: 449882
• 分子式: C24H28N2O4
• 平均质量: 408.49012
• 单一同位素质量: 408.20490739
• SMILES: n1c(c(oc1c1cc(Oc2ccccc2)ccc1)C)CN1CC(OCC1)CCOC
• Canonical SMILES: COCCC1OCCN(C1)Cc1nc(oc1C)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C24H28N2O4/c1-18-23(17-26-12-14-28-22(16-26)11-13-27-2)25-24(29-18)19-7-6-10-21(15-19)30-20-8-4-3-5-9-20/h3-10,15,22H,11-14,16-17H2,1-2H3
• InChIKey: NGTFHLSXBHIGTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7883003
• LogD (pH = 7.4): 3.4936757
• Log P: 3.5168755
• 摩尔折射率: 125.9336 cm^3
• 极化性: 45.588215 Å^3
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.14
• LOG S: -4.71
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 8