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

• ChemBase编号: 446069
• 分子式: C17H22ClN3O2
• 平均质量: 335.82848
• 单一同位素质量: 335.14005464
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)CN1CC(OCC1)CCN
• Canonical SMILES: NCCC1OCCN(C1)Cc1nc(oc1C)c1cccc(c1)Cl
• InChI: InChI=1S/C17H22ClN3O2/c1-12-16(11-21-7-8-22-15(10-21)5-6-19)20-17(23-12)13-3-2-4-14(18)9-13/h2-4,9,15H,5-8,10-11,19H2,1H3
• InChIKey: MEZBXMJBIWHNSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 2.11
• LOG S: -2.44
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5

JChem

• LogD (pH = 5.5): -2.0119853
• LogD (pH = 7.4): -0.7160333
• Log P: 1.8706247
• 摩尔折射率: 101.4039 cm^3
• 极化性: 36.11863 Å^3
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1