4-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-2-(6-methoxynaphthalen-2-yl)morpholine

• ChemBase编号: 331677
• 分子式: C22H22N2O4
• 平均质量: 378.42108
• 单一同位素质量: 378.15795719
• SMILES: c1(noc(c1)C1CC1)C(=O)N1CC(c2cc3c(cc(cc3)OC)cc2)OCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)C(=O)c1noc(c1)C1CC1
• InChI: InChI=1S/C22H22N2O4/c1-26-18-7-6-15-10-17(5-4-16(15)11-18)21-13-24(8-9-27-21)22(25)19-12-20(28-23-19)14-2-3-14/h4-7,10-12,14,21H,2-3,8-9,13H2,1H3
• InChIKey: NPVBOZKXGFDLRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-2-(6-methoxynaphthalen-2-yl)morpholine
• IUPAC传统名: 4-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-2-(6-methoxynaphthalen-2-yl)morpholine
• 别名: 4-[(5-cyclopropylisoxazol-3-yl)carbonyl]-2-(6-methoxy-2-naphthyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0425098
• LogD (pH = 7.4): 3.0425098
• Log P: 3.0425098
• 摩尔折射率: 104.6136 cm^3
• 极化性: 40.804813 Å^3
• 极化表面积: 64.8 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: 2.01
• LOG S: -3.68
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4