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

• ChemBase编号: 401261
• 分子式: C19H24N2O5
• 平均质量: 360.40426
• 单一同位素质量: 360.16852188
• SMILES: c1(c(c(on1)C)COC)C(=O)N1CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COCc1c(C)onc1C(=O)N1CCC(C1)c1cc(OC)ccc1OC
• InChI: InChI=1S/C19H24N2O5/c1-12-16(11-23-2)18(20-26-12)19(22)21-8-7-13(10-21)15-9-14(24-3)5-6-17(15)25-4/h5-6,9,13H,7-8,10-11H2,1-4H3
• InChIKey: QSPSRACGFKKMSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6862037
• LogD (pH = 7.4): 1.6862037
• Log P: 1.6862037
• 摩尔折射率: 97.7506 cm^3
• 极化性: 36.61149 Å^3
• 极化表面积: 74.03 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: 0.41
• LOG S: -2.18
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 6