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

• ChemBase编号: 830537
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: c1(nc(c(o1)C)CN1CC(OCC1)CN)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: NCC1OCCN(C1)Cc1nc(oc1C)c1ccc(c(c1C)C)OC
• InChI: InChI=1S/C19H27N3O3/c1-12-13(2)18(23-4)6-5-16(12)19-21-17(14(3)25-19)11-22-7-8-24-15(9-20)10-22/h5-6,15H,7-11,20H2,1-4H3
• InChIKey: IMHNLJCJAYQSAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0465997
• LogD (pH = 7.4): 0.06850569
• Log P: 2.0757918
• 摩尔折射率: 108.2793 cm^3
• 极化性: 38.45422 Å^3
• 极化表面积: 73.75 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: 1
• Log P: 2.18
• LOG S: -2.57
• 极化表面积: 73.75 Å^2
• 可自由旋转的化学键: 5