N-methyl-5-[(methylsulfanyl)methyl]-N-[(1-phenylpyrrolidin-3-yl)methyl]furan-2-carboxamide

• ChemBase编号: 476920
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: c1(C(=O)N(CC2CN(c3ccccc3)CC2)C)oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)C(=O)N(CC1CCN(C1)c1ccccc1)C
• InChI: InChI=1S/C19H24N2O2S/c1-20(19(22)18-9-8-17(23-18)14-24-2)12-15-10-11-21(13-15)16-6-4-3-5-7-16/h3-9,15H,10-14H2,1-2H3
• InChIKey: PGAQJMLSKKYPAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-[(methylsulfanyl)methyl]-N-[(1-phenylpyrrolidin-3-yl)methyl]furan-2-carboxamide
• IUPAC传统名: N-methyl-5-[(methylsulfanyl)methyl]-N-[(1-phenylpyrrolidin-3-yl)methyl]furan-2-carboxamide
• 别名: N-methyl-5-[(methylthio)methyl]-N-[(1-phenyl-3-pyrrolidinyl)methyl]-2-furamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7906091
• LogD (pH = 7.4): 2.9398453
• Log P: 2.9421225
• 摩尔折射率: 100.9155 cm^3
• 极化性: 37.828747 Å^3
• 极化表面积: 36.69 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: 2
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.9
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 6