methyl 3-ethanesulfonamido-5-{[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propanamido]methyl}benzoate

• ChemBase编号: 699984
• 分子式: C21H23FN4O5S
• 平均质量: 462.4945232
• 单一同位素质量: 462.13731908
• SMILES: S(=O)(=O)(Nc1cc(C(=O)OC)cc(c1)CNC(=O)CCc1nc2c([nH]1)ccc(c2)F)CC
• Canonical SMILES: COC(=O)c1cc(CNC(=O)CCc2[nH]c3c(n2)cc(cc3)F)cc(c1)NS(=O)(=O)CC
• InChI: InChI=1S/C21H23FN4O5S/c1-3-32(29,30)26-16-9-13(8-14(10-16)21(28)31-2)12-23-20(27)7-6-19-24-17-5-4-15(22)11-18(17)25-19/h4-5,8-11,26H,3,6-7,12H2,1-2H3,(H,23,27)(H,24,25)
• InChIKey: KOWDLCINBODNBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-ethanesulfonamido-5-{[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propanamido]methyl}benzoate
• IUPAC传统名: methyl 3-ethanesulfonamido-5-{[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propanamido]methyl}benzoate
• 别名: methyl 3-[(ethylsulfonyl)amino]-5-({[3-(5-fluoro-1H-benzimidazol-2-yl)propanoyl]amino}methyl)benzoate

理论计算性质

JChem

• Acid pKa: 9.081655
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.1396712
• LogD (pH = 7.4): 1.3649685
• Log P: 1.3769532
• 摩尔折射率: 115.4313 cm^3
• 极化性: 45.946194 Å^3
• 极化表面积: 130.25 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: 6
• 质子供体: 3
• Log P: 2.11
• LOG S: -4.86
• 极化表面积: 130.25 Å^2
• 可自由旋转的化学键: 7