ethyl 5-{[(2-benzyl-1-methyl-5-propanamido-1H-1,3-benzodiazol-7-yl)formamido]methyl}furan-2-carboxylate

• ChemBase编号: 429361
• 分子式: C27H28N4O5
• 平均质量: 488.53502
• 单一同位素质量: 488.20597002
• SMILES: c1(nc2c(c(C(=O)NCc3oc(C(=O)OCC)cc3)cc(c2)NC(=O)CC)n1C)Cc1ccccc1
• Canonical SMILES: CCOC(=O)c1ccc(o1)CNC(=O)c1cc(NC(=O)CC)cc2c1n(C)c(n2)Cc1ccccc1
• InChI: InChI=1S/C27H28N4O5/c1-4-24(32)29-18-14-20(26(33)28-16-19-11-12-22(36-19)27(34)35-5-2)25-21(15-18)30-23(31(25)3)13-17-9-7-6-8-10-17/h6-12,14-15H,4-5,13,16H2,1-3H3,(H,28,33)(H,29,32)
• InChIKey: HLVHCTLXKHVHCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-{[(2-benzyl-1-methyl-5-propanamido-1H-1,3-benzodiazol-7-yl)formamido]methyl}furan-2-carboxylate
• IUPAC传统名: ethyl 5-{[(2-benzyl-3-methyl-6-propanamido-1,3-benzodiazol-4-yl)formamido]methyl}furan-2-carboxylate
• 别名: ethyl 5-[({[2-benzyl-1-methyl-5-(propionylamino)-1H-benzimidazol-7-yl]carbonyl}amino)methyl]-2-furoate

理论计算性质

JChem

• Acid pKa: 13.399851
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.411003
• LogD (pH = 7.4): 3.516609
• Log P: 3.518153
• 摩尔折射率: 136.1477 cm^3
• 极化性: 51.89415 Å^3
• 极化表面积: 115.46 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 4.51
• LOG S: -7.64
• 极化表面积: 115.46 Å^2
• 可自由旋转的化学键: 7