methyl 3-{[(2-cyclopropylquinolin-4-yl)formamido]methyl}-5-(furan-3-amido)benzoate

• ChemBase编号: 667957
• 分子式: C27H23N3O5
• 平均质量: 469.48862
• 单一同位素质量: 469.16377085
• SMILES: c1(C(=O)Nc2cc(C(=O)OC)cc(c2)CNC(=O)c2cc(nc3c2cccc3)C2CC2)cocc1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2cc(nc3c2cccc3)C2CC2)cc(c1)NC(=O)c1ccoc1
• InChI: InChI=1S/C27H23N3O5/c1-34-27(33)19-10-16(11-20(12-19)29-25(31)18-8-9-35-15-18)14-28-26(32)22-13-24(17-6-7-17)30-23-5-3-2-4-21(22)23/h2-5,8-13,15,17H,6-7,14H2,1H3,(H,28,32)(H,29,31)
• InChIKey: LAALXURGHVANAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[(2-cyclopropylquinolin-4-yl)formamido]methyl}-5-(furan-3-amido)benzoate
• IUPAC传统名: methyl 3-{[(2-cyclopropylquinolin-4-yl)formamido]methyl}-5-(furan-3-amido)benzoate
• 别名: methyl 3-({[(2-cyclopropyl-4-quinolinyl)carbonyl]amino}methyl)-5-(3-furoylamino)benzoate

理论计算性质

JChem

• Acid pKa: 11.038868
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.0748243
• LogD (pH = 7.4): 4.0763483
• Log P: 4.0764637
• 摩尔折射率: 130.6299 cm^3
• 极化性: 49.826317 Å^3
• 极化表面积: 110.53 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: 2
• Log P: 4.52
• LOG S: -7.16
• 极化表面积: 110.53 Å^2
• 可自由旋转的化学键: 7