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

• ChemBase编号: 727812
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: c1(nc(c(o1)C)CN1CC(OCC1)CN)c1c(ccc(c1)OC)OC
• Canonical SMILES: NCC1OCCN(C1)Cc1nc(oc1C)c1cc(OC)ccc1OC
• InChI: InChI=1S/C18H25N3O4/c1-12-16(11-21-6-7-24-14(9-19)10-21)20-18(25-12)15-8-13(22-2)4-5-17(15)23-3/h4-5,8,14H,6-7,9-11,19H2,1-3H3
• InChIKey: PSWQFAJVGDAJSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.207555
• LogD (pH = 7.4): -1.1155663
• Log P: 0.89127773
• 摩尔折射率: 104.6601 cm^3
• 极化性: 37.456352 Å^3
• 极化表面积: 82.98 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: 7
• 质子供体: 1
• Log P: 1.04
• LOG S: -1.61
• 极化表面积: 82.98 Å^2
• 可自由旋转的化学键: 6