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

• ChemBase编号: 433003
• 分子式: C16H20ClN3O2
• 平均质量: 321.8019
• 单一同位素质量: 321.12440458
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)CN1CC(OCC1)CN
• Canonical SMILES: NCC1OCCN(C1)Cc1nc(oc1C)c1cccc(c1)Cl
• InChI: InChI=1S/C16H20ClN3O2/c1-11-15(10-20-5-6-21-14(8-18)9-20)19-16(22-11)12-3-2-4-13(17)7-12/h2-4,7,14H,5-6,8-10,18H2,1H3
• InChIKey: WNZYZRIUHDUECH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}morpholin-2-yl)methanamine
• IUPAC传统名: (4-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}morpholin-2-yl)methanamine
• 别名: 1-(4-{[2-(3-chlorophenyl)-5-methyl-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): -1.3021246
• LogD (pH = 7.4): -0.1964381
• Log P: 1.8106649
• 摩尔折射率: 96.5385 cm^3
• 极化性: 34.279144 Å^3
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.89
• LOG S: -2.15
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 4