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

• ChemBase编号: 504010
• 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)NCc2ccc(cc2)OC)cc(c1)NCc1c(nc[nH]1)C)N1CCCC1
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1cc(NCc2[nH]cnc2C)cc(c1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C24H29N5O4S/c1-17-23(28-16-27-17)15-25-20-11-19(12-22(13-20)34(31,32)29-9-3-4-10-29)24(30)26-14-18-5-7-21(33-2)8-6-18/h5-8,11-13,16,25H,3-4,9-10,14-15H2,1-2H3,(H,26,30)(H,27,28)
• InChIKey: WWHCGIKTWWSPKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxyphenyl)methyl]-3-{[(4-methyl-1H-imidazol-5-yl)methyl]amino}-5-(pyrrolidine-1-sulfonyl)benzamide
• IUPAC传统名: N-[(4-methoxyphenyl)methyl]-3-{[(5-methyl-3H-imidazol-4-yl)methyl]amino}-5-(pyrrolidine-1-sulfonyl)benzamide
• 别名: N-(4-methoxybenzyl)-3-{[(4-methyl-1H-imidazol-5-yl)methyl]amino}-5-(1-pyrrolidinylsulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.785189
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.4452224
• LogD (pH = 7.4): 1.1589868
• Log P: 1.203697
• 摩尔折射率: 132.8314 cm^3
• 极化性: 50.205288 Å^3
• 极化表面积: 116.42 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: 2.34
• LOG S: -5.97
• 极化表面积: 116.42 Å^2
• 可自由旋转的化学键: 7