3-{[(2,6-difluorophenyl)methyl]amino}-N-(pyridin-2-ylmethyl)-5-(pyrrolidine-1-sulfonyl)benzamide

• ChemBase编号: 791274
• 分子式: C24H24F2N4O3S
• 平均质量: 486.5341664
• 单一同位素质量: 486.15371809
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2ncccc2)cc(c1)NCc1c(F)cccc1F)N1CCCC1
• Canonical SMILES: O=C(c1cc(NCc2c(F)cccc2F)cc(c1)S(=O)(=O)N1CCCC1)NCc1ccccn1
• InChI: InChI=1S/C24H24F2N4O3S/c25-22-7-5-8-23(26)21(22)16-28-19-12-17(24(31)29-15-18-6-1-2-9-27-18)13-20(14-19)34(32,33)30-10-3-4-11-30/h1-2,5-9,12-14,28H,3-4,10-11,15-16H2,(H,29,31)
• InChIKey: VPTFBTWRMZRRNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2,6-difluorophenyl)methyl]amino}-N-(pyridin-2-ylmethyl)-5-(pyrrolidine-1-sulfonyl)benzamide
• IUPAC传统名: 3-{[(2,6-difluorophenyl)methyl]amino}-N-(pyridin-2-ylmethyl)-5-(pyrrolidine-1-sulfonyl)benzamide
• 别名: 3-[(2,6-difluorobenzyl)amino]-N-(2-pyridinylmethyl)-5-(1-pyrrolidinylsulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.965687
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5596454
• LogD (pH = 7.4): 2.577438
• Log P: 2.5776703
• 摩尔折射率: 126.6981 cm^3
• 极化性: 47.591606 Å^3
• 极化表面积: 91.4 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: 5
• 质子供体: 2
• Log P: 3.16
• LOG S: -6.66
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 7