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

• ChemBase编号: 821929
• 分子式: C23H27N5O4S
• 平均质量: 469.55658
• 单一同位素质量: 469.17837537
• SMILES: S(=O)(=O)(c1cc(C(=O)Nc2cc(OC)ccc2)cc(c1)NCc1nc([nH]c1)C)N1CCCC1
• Canonical SMILES: COc1cccc(c1)NC(=O)c1cc(NCc2c[nH]c(n2)C)cc(c1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C23H27N5O4S/c1-16-24-14-20(26-16)15-25-19-10-17(23(29)27-18-6-5-7-21(12-18)32-2)11-22(13-19)33(30,31)28-8-3-4-9-28/h5-7,10-14,25H,3-4,8-9,15H2,1-2H3,(H,24,26)(H,27,29)
• InChIKey: IKXUXPOEEVYCQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.570418
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.5164655
• LogD (pH = 7.4): 1.5525175
• Log P: 1.6499575
• 摩尔折射率: 129.2267 cm^3
• 极化性: 48.548412 Å^3
• 极化表面积: 116.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 2.27
• LOG S: -5.71
• 极化表面积: 116.42 Å^2
• 可自由旋转的化学键: 6