2-(2-phenylethyl)-4-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]morpholine

• ChemBase编号: 591201
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: c1(noc(c1)C(C)C)C(=O)N1CC(OCC1)CCc1ccccc1
• Canonical SMILES: CC(c1onc(c1)C(=O)N1CCOC(C1)CCc1ccccc1)C
• InChI: InChI=1S/C19H24N2O3/c1-14(2)18-12-17(20-24-18)19(22)21-10-11-23-16(13-21)9-8-15-6-4-3-5-7-15/h3-7,12,14,16H,8-11,13H2,1-2H3
• InChIKey: HDDBNJWXOVWBDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-phenylethyl)-4-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]morpholine
• IUPAC传统名: 4-(5-isopropyl-1,2-oxazole-3-carbonyl)-2-(2-phenylethyl)morpholine
• 别名: 4-[(5-isopropyl-3-isoxazolyl)carbonyl]-2-(2-phenylethyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.40766
• LogD (pH = 7.4): 3.40766
• Log P: 3.40766
• 摩尔折射率: 92.8584 cm^3
• 极化性: 35.139053 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.66
• LOG S: -3.01
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5