3-{[(5-chloro-2-hydroxyphenyl)methyl]amino}-5-(dimethylsulfamoyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]benzamide

• ChemBase编号: 508543
• 分子式: C21H26ClN5O5S
• 平均质量: 495.97964
• 单一同位素质量: 495.13431764
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCN2C(=O)NCC2)cc(c1)NCc1c(ccc(c1)Cl)O)N(C)C
• Canonical SMILES: Clc1ccc(c(c1)CNc1cc(cc(c1)S(=O)(=O)N(C)C)C(=O)NCCN1CCNC1=O)O
• InChI: InChI=1S/C21H26ClN5O5S/c1-26(2)33(31,32)18-11-14(20(29)23-5-7-27-8-6-24-21(27)30)10-17(12-18)25-13-15-9-16(22)3-4-19(15)28/h3-4,9-12,25,28H,5-8,13H2,1-2H3,(H,23,29)(H,24,30)
• InChIKey: XCAWDXRYALMMPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(5-chloro-2-hydroxyphenyl)methyl]amino}-5-(dimethylsulfamoyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]benzamide
• IUPAC传统名: 3-{[(5-chloro-2-hydroxyphenyl)methyl]amino}-5-(dimethylsulfamoyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]benzamide
• 别名: 3-[(5-chloro-2-hydroxybenzyl)amino]-5-[(dimethylamino)sulfonyl]-N-[2-(2-oxo-1-imidazolidinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 8.663855
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.56245196
• LogD (pH = 7.4): 0.53993523
• Log P: 0.56282014
• 摩尔折射率: 127.4712 cm^3
• 极化性: 48.12303 Å^3
• 极化表面积: 131.08 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: 4
• Log P: 1.53
• LOG S: -6.08
• 极化表面积: 131.08 Å^2
• 可自由旋转的化学键: 8