4-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one

• ChemBase编号: 568531
• 分子式: C21H23FN2O3
• 平均质量: 370.4173232
• 单一同位素质量: 370.16927083
• SMILES: N1(C(=O)CC(C1)NCc1cc2c(OCCO2)cc1)CCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCN1CC(CC1=O)NCc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H23FN2O3/c22-17-4-1-15(2-5-17)7-8-24-14-18(12-21(24)25)23-13-16-3-6-19-20(11-16)27-10-9-26-19/h1-6,11,18,23H,7-10,12-14H2
• InChIKey: MNJOEFBODMZVCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one
• IUPAC传统名: 4-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one
• 别名: 4-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-1-[2-(4-fluorophenyl)ethyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.28423846
• LogD (pH = 7.4): 1.4173975
• Log P: 2.444211
• 摩尔折射率: 99.9482 cm^3
• 极化性: 38.789623 Å^3
• 极化表面积: 50.8 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: 4.05
• LOG S: -3.22
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6