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

• ChemBase编号: 507102
• 分子式: C30H33N5O3S
• 平均质量: 543.67972
• 单一同位素质量: 543.23041094
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCn2cncc2)cc(c1)NCc1cc(c2c(C)cccc2)ccc1)N1CCCC1
• Canonical SMILES: O=C(c1cc(NCc2cccc(c2)c2ccccc2C)cc(c1)S(=O)(=O)N1CCCC1)NCCn1ccnc1
• InChI: InChI=1S/C30H33N5O3S/c1-23-7-2-3-10-29(23)25-9-6-8-24(17-25)21-33-27-18-26(30(36)32-12-16-34-15-11-31-22-34)19-28(20-27)39(37,38)35-13-4-5-14-35/h2-3,6-11,15,17-20,22,33H,4-5,12-14,16,21H2,1H3,(H,32,36)
• InChIKey: UBJYITNNRZDPPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-1-yl)ethyl]-3-({[3-(2-methylphenyl)phenyl]methyl}amino)-5-(pyrrolidine-1-sulfonyl)benzamide
• IUPAC传统名: N-[2-(imidazol-1-yl)ethyl]-3-({[3-(2-methylphenyl)phenyl]methyl}amino)-5-(pyrrolidine-1-sulfonyl)benzamide
• 别名: N-[2-(1H-imidazol-1-yl)ethyl]-3-{[(2'-methyl-3-biphenylyl)methyl]amino}-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): 3.2397554
• LogD (pH = 7.4): 3.70418
• Log P: 3.7715673
• 摩尔折射率: 156.4497 cm^3
• 极化性: 60.43887 Å^3
• 极化表面积: 96.33 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: 6
• 质子供体: 2
• Log P: 4.45
• LOG S: -8.22
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 9