methyl 2-(1-{[3-(furan-2-yl)phenyl]carbamoyl}pyrrolidin-3-yl)acetate

• ChemBase编号: 536440
• 分子式: C18H20N2O4
• 平均质量: 328.3624
• 单一同位素质量: 328.14230713
• SMILES: C(=O)(N1CC(CC(=O)OC)CC1)Nc1cc(c2occc2)ccc1
• Canonical SMILES: COC(=O)CC1CCN(C1)C(=O)Nc1cccc(c1)c1ccco1
• InChI: InChI=1S/C18H20N2O4/c1-23-17(21)10-13-7-8-20(12-13)18(22)19-15-5-2-4-14(11-15)16-6-3-9-24-16/h2-6,9,11,13H,7-8,10,12H2,1H3,(H,19,22)
• InChIKey: BRZTUODQLACRLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(1-{[3-(furan-2-yl)phenyl]carbamoyl}pyrrolidin-3-yl)acetate
• IUPAC传统名: methyl 2-(1-{[3-(furan-2-yl)phenyl]carbamoyl}pyrrolidin-3-yl)acetate
• 别名: methyl [1-({[3-(2-furyl)phenyl]amino}carbonyl)pyrrolidin-3-yl]acetate

理论计算性质

JChem

• Acid pKa: 13.180959
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.073226
• LogD (pH = 7.4): 2.0732253
• Log P: 2.073226
• 摩尔折射率: 89.9663 cm^3
• 极化性: 35.244595 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.52
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 5