methyl 3-(furan-3-amido)-5-({[4-(4-methylpiperazin-1-yl)phenyl]formamido}methyl)benzoate

• ChemBase编号: 332587
• 分子式: C26H28N4O5
• 平均质量: 476.52432
• 单一同位素质量: 476.20597002
• SMILES: c1(C(=O)Nc2cc(C(=O)OC)cc(c2)CNC(=O)c2ccc(N3CCN(CC3)C)cc2)cocc1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2ccc(cc2)N2CCN(CC2)C)cc(c1)NC(=O)c1ccoc1
• InChI: InChI=1S/C26H28N4O5/c1-29-8-10-30(11-9-29)23-5-3-19(4-6-23)24(31)27-16-18-13-21(26(33)34-2)15-22(14-18)28-25(32)20-7-12-35-17-20/h3-7,12-15,17H,8-11,16H2,1-2H3,(H,27,31)(H,28,32)
• InChIKey: HAUBXIPAROCWKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(furan-3-amido)-5-({[4-(4-methylpiperazin-1-yl)phenyl]formamido}methyl)benzoate
• IUPAC传统名: methyl 3-(furan-3-amido)-5-({[4-(4-methylpiperazin-1-yl)phenyl]formamido}methyl)benzoate
• 别名: methyl 3-(3-furoylamino)-5-({[4-(4-methyl-1-piperazinyl)benzoyl]amino}methyl)benzoate

理论计算性质

JChem

• LogD (pH = 7.4): 2.4414933
• Log P: 2.962806
• 摩尔折射率: 135.1966 cm^3
• 极化性: 49.659607 Å^3
• 极化表面积: 104.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 11.039139
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7189522

Provided by Chembridge

• Log P: 2.36
• LOG S: -5.46
• 极化表面积: 104.12 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 2