N-[3-(dimethylamino)phenyl]-3-({[5-(hydroxymethyl)furan-2-yl]methyl}amino)-5-(pyrrolidine-1-sulfonyl)benzamide

• ChemBase编号: 842065
• 分子式: C25H30N4O5S
• 平均质量: 498.5945
• 单一同位素质量: 498.19369108
• SMILES: S(=O)(=O)(c1cc(C(=O)Nc2cc(N(C)C)ccc2)cc(c1)NCc1oc(cc1)CO)N1CCCC1
• Canonical SMILES: OCc1ccc(o1)CNc1cc(cc(c1)S(=O)(=O)N1CCCC1)C(=O)Nc1cccc(c1)N(C)C
• InChI: InChI=1S/C25H30N4O5S/c1-28(2)21-7-5-6-19(14-21)27-25(31)18-12-20(26-16-22-8-9-23(17-30)34-22)15-24(13-18)35(32,33)29-10-3-4-11-29/h5-9,12-15,26,30H,3-4,10-11,16-17H2,1-2H3,(H,27,31)
• InChIKey: GCCVVYFDTKSSJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)phenyl]-3-({[5-(hydroxymethyl)furan-2-yl]methyl}amino)-5-(pyrrolidine-1-sulfonyl)benzamide
• IUPAC传统名: N-[3-(dimethylamino)phenyl]-3-({[5-(hydroxymethyl)furan-2-yl]methyl}amino)-5-(pyrrolidine-1-sulfonyl)benzamide
• 别名: N-[3-(dimethylamino)phenyl]-3-({[5-(hydroxymethyl)-2-furyl]methyl}amino)-5-(1-pyrrolidinylsulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.273951
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.0194466
• LogD (pH = 7.4): 2.0422056
• Log P: 2.042504
• 摩尔折射率: 139.4031 cm^3
• 极化性: 51.59951 Å^3
• 极化表面积: 115.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 2.5
• LOG S: -6.22
• 极化表面积: 115.12 Å^2
• 可自由旋转的化学键: 7