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

• ChemBase编号: 468651
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: c1(nc(c(o1)C)CN1CC(OCC1)CCN)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: NCCC1OCCN(C1)Cc1nc(oc1C)c1ccc(c(c1C)C)OC
• InChI: InChI=1S/C20H29N3O3/c1-13-14(2)19(24-4)6-5-17(13)20-22-18(15(3)26-20)12-23-9-10-25-16(11-23)7-8-21/h5-6,16H,7-12,21H2,1-4H3
• InChIKey: UFRWPXOSTUHUKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 40.296154 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
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.777154
• LogD (pH = 7.4): -0.45356405
• Log P: 2.1357515
• 摩尔折射率: 113.1447 cm^3

Provided by Chembridge

• 极化表面积: 73.75 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 2.4
• LOG S: -2.86