methyl 3-({[4-(dimethylamino)phenyl]formamido}methyl)-5-(furan-3-amido)benzoate

• ChemBase编号: 438643
• 分子式: C23H23N3O5
• 平均质量: 421.44582
• 单一同位素质量: 421.16377085
• SMILES: c1(C(=O)Nc2cc(C(=O)OC)cc(c2)CNC(=O)c2ccc(N(C)C)cc2)cocc1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2ccc(cc2)N(C)C)cc(c1)NC(=O)c1ccoc1
• InChI: InChI=1S/C23H23N3O5/c1-26(2)20-6-4-16(5-7-20)21(27)24-13-15-10-18(23(29)30-3)12-19(11-15)25-22(28)17-8-9-31-14-17/h4-12,14H,13H2,1-3H3,(H,24,27)(H,25,28)
• InChIKey: IUAIBIKCNJVCHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-({[4-(dimethylamino)phenyl]formamido}methyl)-5-(furan-3-amido)benzoate
• IUPAC传统名: methyl 3-({[4-(dimethylamino)phenyl]formamido}methyl)-5-(furan-3-amido)benzoate
• 别名: methyl 3-({[4-(dimethylamino)benzoyl]amino}methyl)-5-(3-furoylamino)benzoate

理论计算性质

JChem

• Acid pKa: 11.038908
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1115134
• LogD (pH = 7.4): 3.1155388
• Log P: 3.1156864
• 摩尔折射率: 119.1465 cm^3
• 极化性: 43.343784 Å^3
• 极化表面积: 100.88 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: 5
• 质子供体: 2
• Log P: 3.31
• LOG S: -6.15
• 极化表面积: 100.88 Å^2
• 可自由旋转的化学键: 6