5-(3,4-dimethylphenoxymethyl)-3-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-1,2-oxazole

• ChemBase编号: 775380
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: c1(C(=O)N2CC(CC2)COC)noc(c1)COc1cc(c(cc1)C)C
• Canonical SMILES: COCC1CCN(C1)C(=O)c1noc(c1)COc1ccc(c(c1)C)C
• InChI: InChI=1S/C19H24N2O4/c1-13-4-5-16(8-14(13)2)24-12-17-9-18(20-25-17)19(22)21-7-6-15(10-21)11-23-3/h4-5,8-9,15H,6-7,10-12H2,1-3H3
• InChIKey: QGSHPYNBURVXCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,4-dimethylphenoxymethyl)-3-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-1,2-oxazole
• IUPAC传统名: 5-(3,4-dimethylphenoxymethyl)-3-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-1,2-oxazole
• 别名: 5-[(3,4-dimethylphenoxy)methyl]-3-{[3-(methoxymethyl)-1-pyrrolidinyl]carbonyl}isoxazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5540547
• LogD (pH = 7.4): 2.5540547
• Log P: 2.5540547
• 摩尔折射率: 95.6292 cm^3
• 极化性: 35.833294 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.48
• LOG S: -4.17
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5