3-({[4-(furan-2-yl)phenyl]methyl}amino)-N-[2-(1H-imidazol-1-yl)ethyl]-5-(pyrrolidine-1-sulfonyl)benzamide

• ChemBase编号: 855043
• 分子式: C27H29N5O4S
• 平均质量: 519.61526
• 单一同位素质量: 519.19402543
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCn2cncc2)cc(c1)NCc1ccc(c2occc2)cc1)N1CCCC1
• Canonical SMILES: O=C(c1cc(NCc2ccc(cc2)c2ccco2)cc(c1)S(=O)(=O)N1CCCC1)NCCn1ccnc1
• InChI: InChI=1S/C27H29N5O4S/c33-27(29-10-14-31-13-9-28-20-31)23-16-24(18-25(17-23)37(34,35)32-11-1-2-12-32)30-19-21-5-7-22(8-6-21)26-4-3-15-36-26/h3-9,13,15-18,20,30H,1-2,10-12,14,19H2,(H,29,33)
• InChIKey: CJWRXJWNUGVDAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[4-(furan-2-yl)phenyl]methyl}amino)-N-[2-(1H-imidazol-1-yl)ethyl]-5-(pyrrolidine-1-sulfonyl)benzamide
• IUPAC传统名: 3-({[4-(furan-2-yl)phenyl]methyl}amino)-N-[2-(imidazol-1-yl)ethyl]-5-(pyrrolidine-1-sulfonyl)benzamide
• 别名: 3-{[4-(2-furyl)benzyl]amino}-N-[2-(1H-imidazol-1-yl)ethyl]-5-(1-pyrrolidinylsulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.107907
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7865806
• LogD (pH = 7.4): 2.2510052
• Log P: 2.3183928
• 摩尔折射率: 143.7994 cm^3
• 极化性: 55.54915 Å^3
• 极化表面积: 109.47 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 3.64
• LOG S: -7.36
• 极化表面积: 109.47 Å^2
• 可自由旋转的化学键: 9