N-({1-[(3-methyl-1-benzofuran-2-yl)methyl]pyrrolidin-3-yl}methyl)cyclopropanesulfonamide

• ChemBase编号: 545607
• 分子式: C18H24N2O3S
• 平均质量: 348.45976
• 单一同位素质量: 348.15076364
• SMILES: S(=O)(=O)(C1CC1)NCC1CN(Cc2c(c3c(o2)cccc3)C)CC1
• Canonical SMILES: Cc1c(CN2CCC(C2)CNS(=O)(=O)C2CC2)oc2c1cccc2
• InChI: InChI=1S/C18H24N2O3S/c1-13-16-4-2-3-5-17(16)23-18(13)12-20-9-8-14(11-20)10-19-24(21,22)15-6-7-15/h2-5,14-15,19H,6-12H2,1H3
• InChIKey: KSUQOTPEMVSCAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-methyl-1-benzofuran-2-yl)methyl]pyrrolidin-3-yl}methyl)cyclopropanesulfonamide
• IUPAC传统名: N-({1-[(3-methyl-1-benzofuran-2-yl)methyl]pyrrolidin-3-yl}methyl)cyclopropanesulfonamide
• 别名: N-({1-[(3-methyl-1-benzofuran-2-yl)methyl]pyrrolidin-3-yl}methyl)cyclopropanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.234145
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1026552
• LogD (pH = 7.4): 0.62569845
• Log P: 1.8597835
• 摩尔折射率: 94.3641 cm^3
• 极化性: 38.41497 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: 2.19
• LOG S: -2.6
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 5