3-[(furan-2-ylmethyl)amino]-N-[2-(1H-imidazol-1-yl)ethyl]-5-(pyrrolidine-1-sulfonyl)benzamide

• ChemBase编号: 530756
• 分子式: C21H25N5O4S
• 平均质量: 443.5193
• 单一同位素质量: 443.16272531
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCn2cncc2)cc(c1)NCc1occc1)N1CCCC1
• Canonical SMILES: O=C(c1cc(NCc2ccco2)cc(c1)S(=O)(=O)N1CCCC1)NCCn1ccnc1
• InChI: InChI=1S/C21H25N5O4S/c27-21(23-6-10-25-9-5-22-16-25)17-12-18(24-15-19-4-3-11-30-19)14-20(13-17)31(28,29)26-7-1-2-8-26/h3-5,9,11-14,16,24H,1-2,6-8,10,15H2,(H,23,27)
• InChIKey: OVEQCNPCWOFKDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(furan-2-ylmethyl)amino]-N-[2-(1H-imidazol-1-yl)ethyl]-5-(pyrrolidine-1-sulfonyl)benzamide
• IUPAC传统名: 3-[(furan-2-ylmethyl)amino]-N-[2-(imidazol-1-yl)ethyl]-5-(pyrrolidine-1-sulfonyl)benzamide
• 别名: 3-[(2-furylmethyl)amino]-N-[2-(1H-imidazol-1-yl)ethyl]-5-(1-pyrrolidinylsulfonyl)benzamide

理论计算性质

JChem

• LogD (pH = 7.4): 0.60378087
• Log P: 0.6711674
• 摩尔折射率: 118.6632 cm^3
• 极化性: 44.667824 Å^3
• 极化表面积: 109.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.10571
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.1394299

Provided by Chembridge

• Log P: 1.54
• LOG S: -5.16
• 极化表面积: 109.47 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 7
• 质子供体: 2