3-{[(2-hydroxyphenyl)methyl]amino}-N-[3-(1H-imidazol-1-yl)propyl]-5-(pyrrolidine-1-sulfonyl)benzamide

• ChemBase编号: 650642
• 分子式: C24H29N5O4S
• 平均质量: 483.58316
• 单一同位素质量: 483.19402543
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCCn2cncc2)cc(c1)NCc1c(O)cccc1)N1CCCC1
• Canonical SMILES: O=C(c1cc(NCc2ccccc2O)cc(c1)S(=O)(=O)N1CCCC1)NCCCn1ccnc1
• InChI: InChI=1S/C24H29N5O4S/c30-23-7-2-1-6-19(23)17-27-21-14-20(24(31)26-8-5-10-28-13-9-25-18-28)15-22(16-21)34(32,33)29-11-3-4-12-29/h1-2,6-7,9,13-16,18,27,30H,3-5,8,10-12,17H2,(H,26,31)
• InChIKey: OEEZRTIJGOHXQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2-hydroxyphenyl)methyl]amino}-N-[3-(1H-imidazol-1-yl)propyl]-5-(pyrrolidine-1-sulfonyl)benzamide
• IUPAC传统名: 3-{[(2-hydroxyphenyl)methyl]amino}-N-[3-(imidazol-1-yl)propyl]-5-(pyrrolidine-1-sulfonyl)benzamide
• 别名: 3-[(2-hydroxybenzyl)amino]-N-[3-(1H-imidazol-1-yl)propyl]-5-(1-pyrrolidinylsulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.232332
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.8343263
• LogD (pH = 7.4): 1.2923222
• Log P: 1.3673152
• 摩尔折射率: 133.1186 cm^3
• 极化性: 50.211746 Å^3
• 极化表面积: 116.56 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 1.95
• LOG S: -6.06
• 极化表面积: 116.56 Å^2
• 可自由旋转的化学键: 9