methyl 3-(2-chlorobenzamido)-5-({[3-(dimethylamino)phenyl]formamido}methyl)benzoate

• ChemBase编号: 677284
• 分子式: C25H24ClN3O4
• 平均质量: 465.92876
• 单一同位素质量: 465.14553394
• SMILES: C(=O)(c1c(Cl)cccc1)Nc1cc(C(=O)OC)cc(c1)CNC(=O)c1cc(N(C)C)ccc1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2cccc(c2)N(C)C)cc(c1)NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C25H24ClN3O4/c1-29(2)20-8-6-7-17(14-20)23(30)27-15-16-11-18(25(32)33-3)13-19(12-16)28-24(31)21-9-4-5-10-22(21)26/h4-14H,15H2,1-3H3,(H,27,30)(H,28,31)
• InChIKey: DMELYMSIZNYPKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-chlorobenzamido)-5-({[3-(dimethylamino)phenyl]formamido}methyl)benzoate
• IUPAC传统名: methyl 3-(2-chlorobenzamido)-5-({[3-(dimethylamino)phenyl]formamido}methyl)benzoate
• 别名: methyl 3-[(2-chlorobenzoyl)amino]-5-({[3-(dimethylamino)benzoyl]amino}methyl)benzoate

理论计算性质

JChem

• Acid pKa: 12.062854
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.57201
• LogD (pH = 7.4): 4.579382
• Log P: 4.5794854
• 摩尔折射率: 131.4379 cm^3
• 极化性: 48.3422 Å^3
• 极化表面积: 87.74 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: 4
• 质子供体: 2
• Log P: 4.07
• LOG S: -7.6
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6