3-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-5-methyl-1,2-oxazole

• ChemBase编号: 852859
• 分子式: C17H20N2O4
• 平均质量: 316.3517
• 单一同位素质量: 316.14230713
• SMILES: c1(C(=O)N2CC(c3c(ccc(c3)OC)OC)CC2)noc(c1)C
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)C(=O)c1noc(c1)C)OC
• InChI: InChI=1S/C17H20N2O4/c1-11-8-15(18-23-11)17(20)19-7-6-12(10-19)14-9-13(21-2)4-5-16(14)22-3/h4-5,8-9,12H,6-7,10H2,1-3H3
• InChIKey: DVRNMTSVDOLCRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-5-methyl-1,2-oxazole
• IUPAC传统名: 3-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-5-methyl-1,2-oxazole
• 别名: 3-{[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]carbonyl}-5-methylisoxazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.810427
• LogD (pH = 7.4): 1.8104271
• Log P: 1.8104271
• 摩尔折射率: 86.1835 cm^3
• 极化性: 32.225674 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: 0.67
• LOG S: -2.08
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4