methyl 3-(furan-3-amido)-5-({[1-(pyrrolidin-1-yl)cyclopentyl]formamido}methyl)benzoate

• ChemBase编号: 341078
• 分子式: C24H29N3O5
• 平均质量: 439.50416
• 单一同位素质量: 439.21072104
• SMILES: c1(C(=O)Nc2cc(C(=O)OC)cc(c2)CNC(=O)C2(N3CCCC3)CCCC2)cocc1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)C2(CCCC2)N2CCCC2)cc(c1)NC(=O)c1ccoc1
• InChI: InChI=1S/C24H29N3O5/c1-31-22(29)19-12-17(13-20(14-19)26-21(28)18-6-11-32-16-18)15-25-23(30)24(7-2-3-8-24)27-9-4-5-10-27/h6,11-14,16H,2-5,7-10,15H2,1H3,(H,25,30)(H,26,28)
• InChIKey: NTQDXZGBNDUMJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(furan-3-amido)-5-({[1-(pyrrolidin-1-yl)cyclopentyl]formamido}methyl)benzoate
• IUPAC传统名: methyl 3-(furan-3-amido)-5-({[1-(pyrrolidin-1-yl)cyclopentyl]formamido}methyl)benzoate
• 别名: methyl 3-(3-furoylamino)-5-[({[1-(1-pyrrolidinyl)cyclopentyl]carbonyl}amino)methyl]benzoate

理论计算性质

JChem

• Acid pKa: 11.041204
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.041801702
• LogD (pH = 7.4): 1.6398475
• Log P: 3.0336132
• 摩尔折射率: 121.4704 cm^3
• 极化性: 45.78895 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: 6
• 质子供体: 2
• Log P: 3.39
• LOG S: -4.74
• 极化表面积: 100.88 Å^2
• 可自由旋转的化学键: 7