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

• ChemBase编号: 588796
• 分子式: C18H21NO3S
• 平均质量: 331.42924
• 单一同位素质量: 331.12421454
• SMILES: N1(C(=O)c2oc(cc2)CSC)C(c2cc(OC)ccc2)CCC1
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCCC1c1cccc(c1)OC
• InChI: InChI=1S/C18H21NO3S/c1-21-14-6-3-5-13(11-14)16-7-4-10-19(16)18(20)17-9-8-15(22-17)12-23-2/h3,5-6,8-9,11,16H,4,7,10,12H2,1-2H3
• InChIKey: PVUHFIKJRHTVNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9989738
• LogD (pH = 7.4): 2.9989738
• Log P: 2.9989738
• 摩尔折射率: 93.1347 cm^3
• 极化性: 35.52299 Å^3
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.67
• LOG S: -3.9
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 5