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

• ChemBase编号: 314622
• 分子式: C19H18ClN3O2
• 平均质量: 355.81812
• 单一同位素质量: 355.10875451
• SMILES: n1c(cc(o1)CN1CC(c2ccc(cc2)Cl)OCC1)c1cnccc1
• Canonical SMILES: Clc1ccc(cc1)C1OCCN(C1)Cc1onc(c1)c1cccnc1
• InChI: InChI=1S/C19H18ClN3O2/c20-16-5-3-14(4-6-16)19-13-23(8-9-24-19)12-17-10-18(22-25-17)15-2-1-7-21-11-15/h1-7,10-11,19H,8-9,12-13H2
• InChIKey: GKNAILJQWAKQGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-4-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}morpholine
• IUPAC传统名: 2-(4-chlorophenyl)-4-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}morpholine
• 别名: 2-(4-chlorophenyl)-4-[(3-pyridin-3-ylisoxazol-5-yl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0528066
• LogD (pH = 7.4): 3.1219513
• Log P: 3.1843767
• 摩尔折射率: 96.6896 cm^3
• 极化性: 38.511875 Å^3
• 极化表面积: 51.39 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: 0
• Log P: 1.94
• LOG S: -2.44
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 4