N-[(1-{[2-(5-methylfuran-2-yl)phenyl]methyl}pyrrolidin-3-yl)methyl]methanesulfonamide

• ChemBase编号: 485676
• 分子式: C18H24N2O3S
• 平均质量: 348.45976
• 单一同位素质量: 348.15076364
• SMILES: S(=O)(=O)(NCC1CN(Cc2c(c3oc(cc3)C)cccc2)CC1)C
• Canonical SMILES: Cc1ccc(o1)c1ccccc1CN1CCC(C1)CNS(=O)(=O)C
• InChI: InChI=1S/C18H24N2O3S/c1-14-7-8-18(23-14)17-6-4-3-5-16(17)13-20-10-9-15(12-20)11-19-24(2,21)22/h3-8,15,19H,9-13H2,1-2H3
• InChIKey: ORCMHWHCYKFOLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[2-(5-methylfuran-2-yl)phenyl]methyl}pyrrolidin-3-yl)methyl]methanesulfonamide
• IUPAC传统名: N-[(1-{[2-(5-methylfuran-2-yl)phenyl]methyl}pyrrolidin-3-yl)methyl]methanesulfonamide
• 别名: N-({1-[2-(5-methyl-2-furyl)benzyl]pyrrolidin-3-yl}methyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.297313
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4772383
• LogD (pH = 7.4): 0.2725416
• Log P: 1.404328
• 摩尔折射率: 95.8223 cm^3
• 极化性: 38.900215 Å^3
• 极化表面积: 62.55 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: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -2.82
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 5