N-{1-[2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl}-N-methylacetamide

• ChemBase编号: 649093
• 分子式: C19H23N3O5
• 平均质量: 373.40302
• 单一同位素质量: 373.16377085
• SMILES: c1(nc(oc1)COc1ccc(cc1)OC)C(=O)N1CC(N(C(=O)C)C)CC1
• Canonical SMILES: COc1ccc(cc1)OCc1occ(n1)C(=O)N1CCC(C1)N(C(=O)C)C
• InChI: InChI=1S/C19H23N3O5/c1-13(23)21(2)14-8-9-22(10-14)19(24)17-11-27-18(20-17)12-26-16-6-4-15(25-3)5-7-16/h4-7,11,14H,8-10,12H2,1-3H3
• InChIKey: BBJOJRPRKLXMDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl}-N-methylacetamide
• IUPAC传统名: N-{1-[2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl}-N-methylacetamide
• 别名: N-[1-({2-[(4-methoxyphenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)pyrrolidin-3-yl]-N-methylacetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.27501765
• LogD (pH = 7.4): 0.2750177
• Log P: 0.2750177
• 摩尔折射率: 96.9901 cm^3
• 极化性: 37.23006 Å^3
• 极化表面积: 85.11 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: 6
• 质子供体: 0
• Log P: -1.56
• LOG S: -1.9
• 极化表面积: 85.11 Å^2
• 可自由旋转的化学键: 6