methyl 4-({1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}carbamoyl)benzoate

• ChemBase编号: 687837
• 分子式: C20H19FN2O4
• 平均质量: 370.3742632
• 单一同位素质量: 370.13288532
• SMILES: N1(C(=O)CC(NC(=O)c2ccc(C(=O)OC)cc2)C1)Cc1cc(F)ccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)C(=O)NC1CC(=O)N(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C20H19FN2O4/c1-27-20(26)15-7-5-14(6-8-15)19(25)22-17-10-18(24)23(12-17)11-13-3-2-4-16(21)9-13/h2-9,17H,10-12H2,1H3,(H,22,25)
• InChIKey: BHPAMHOVKRYXGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}carbamoyl)benzoate
• IUPAC传统名: methyl 4-({1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}carbamoyl)benzoate
• 别名: methyl 4-({[1-(3-fluorobenzyl)-5-oxo-3-pyrrolidinyl]amino}carbonyl)benzoate

理论计算性质

JChem

• Acid pKa: 14.266525
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1618617
• LogD (pH = 7.4): 2.161862
• Log P: 2.161862
• 摩尔折射率: 96.9882 cm^3
• 极化性: 36.585995 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.27
• LOG S: -4.3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5