methyl 3-[1-(4-chlorophenyl)cyclopropaneamido]-5-({[5-(methoxymethyl)furan-2-yl]formamido}methyl)benzoate

• ChemBase编号: 751567
• 分子式: C26H25ClN2O6
• 平均质量: 496.9395
• 单一同位素质量: 496.14011421
• SMILES: C1(C(=O)Nc2cc(C(=O)OC)cc(c2)CNC(=O)c2oc(cc2)COC)(CC1)c1ccc(cc1)Cl
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1cc(cc(c1)C(=O)OC)NC(=O)C1(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C26H25ClN2O6/c1-33-15-21-7-8-22(35-21)23(30)28-14-16-11-17(24(31)34-2)13-20(12-16)29-25(32)26(9-10-26)18-3-5-19(27)6-4-18/h3-8,11-13H,9-10,14-15H2,1-2H3,(H,28,30)(H,29,32)
• InChIKey: NMRFANITMJLHBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[1-(4-chlorophenyl)cyclopropaneamido]-5-({[5-(methoxymethyl)furan-2-yl]formamido}methyl)benzoate
• IUPAC传统名: methyl 3-[1-(4-chlorophenyl)cyclopropaneamido]-5-({[5-(methoxymethyl)furan-2-yl]formamido}methyl)benzoate
• 别名: methyl 3-({[1-(4-chlorophenyl)cyclopropyl]carbonyl}amino)-5-({[5-(methoxymethyl)-2-furoyl]amino}methyl)benzoate

理论计算性质

JChem

• 极化表面积: 106.87 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 13.109599
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.9429064
• LogD (pH = 7.4): 3.9429054
• Log P: 3.9429064
• 摩尔折射率: 132.1695 cm^3
• 极化性: 49.61978 Å^3

Provided by Chembridge

• 极化表面积: 106.87 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 2
• Log P: 3.83
• LOG S: -7.77