3-(2,3-dimethoxyphenyl)-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}pyrrolidine

• ChemBase编号: 856947
• 分子式: C19H23NO4S
• 平均质量: 361.45522
• 单一同位素质量: 361.13477922
• SMILES: N1(C(=O)c2oc(cc2)CSC)CC(c2c(c(OC)ccc2)OC)CC1
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCC(C1)c1cccc(c1OC)OC
• InChI: InChI=1S/C19H23NO4S/c1-22-16-6-4-5-15(18(16)23-2)13-9-10-20(11-13)19(21)17-8-7-14(24-17)12-25-3/h4-8,13H,9-12H2,1-3H3
• InChIKey: VAJKEARPBBFTSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dimethoxyphenyl)-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}pyrrolidine
• IUPAC传统名: 3-(2,3-dimethoxyphenyl)-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}pyrrolidine
• 别名: 3-(2,3-dimethoxyphenyl)-1-{5-[(methylthio)methyl]-2-furoyl}pyrrolidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.555839
• LogD (pH = 7.4): 2.555839
• Log P: 2.555839
• 摩尔折射率: 99.8817 cm^3
• 极化性: 38.056202 Å^3
• 极化表面积: 51.91 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: 4
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.49
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 6