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

• ChemBase编号: 409278
• 分子式: C19H17Cl2N3O2
• 平均质量: 390.26318
• 单一同位素质量: 389.06978216
• SMILES: n1c(cc(o1)CN1CC(c2cc(c(cc2)Cl)Cl)OCC1)c1ncccc1
• Canonical SMILES: Clc1ccc(cc1Cl)C1OCCN(C1)Cc1onc(c1)c1ccccn1
• InChI: InChI=1S/C19H17Cl2N3O2/c20-15-5-4-13(9-16(15)21)19-12-24(7-8-25-19)11-14-10-18(23-26-14)17-3-1-2-6-22-17/h1-6,9-10,19H,7-8,11-12H2
• InChIKey: JJSPFYLTKVJKAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dichlorophenyl)-4-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}morpholine
• IUPAC传统名: 2-(3,4-dichlorophenyl)-4-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}morpholine
• 别名: 2-(3,4-dichlorophenyl)-4-[(3-pyridin-2-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): 3.6611795
• LogD (pH = 7.4): 4.1620846
• Log P: 4.1742716
• 摩尔折射率: 101.1224 cm^3
• 极化性: 40.42493 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: 2.36
• LOG S: -3.05
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 4