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

• ChemBase编号: 689377
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: n1c(c(oc1c1cc(Oc2ccccc2)ccc1)C)CN1CC(OCC1)CN
• Canonical SMILES: NCC1OCCN(C1)Cc1nc(oc1C)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C22H25N3O3/c1-16-21(15-25-10-11-26-20(13-23)14-25)24-22(27-16)17-6-5-9-19(12-17)28-18-7-3-2-4-8-18/h2-9,12,20H,10-11,13-15,23H2,1H3
• InChIKey: LJFROVAXMMTCJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.40736344
• LogD (pH = 7.4): 0.6997764
• Log P: 2.7069075
• 摩尔折射率: 117.9745 cm^3
• 极化性: 42.74382 Å^3
• 极化表面积: 73.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.33
• LOG S: -3.8
• 极化表面积: 73.75 Å^2
• 可自由旋转的化学键: 6