5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)-1-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]pyrrolidin-2-one

• ChemBase编号: 520462
• 分子式: C24H29FN4O2
• 平均质量: 424.5110632
• 单一同位素质量: 424.22745441
• SMILES: c1(nc2c(n1C)cccc2)CCN1C(=O)CCC1CCNCCOc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OCCNCCC1CCC(=O)N1CCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C24H29FN4O2/c1-28-22-5-3-2-4-21(22)27-23(28)13-16-29-19(8-11-24(29)30)12-14-26-15-17-31-20-9-6-18(25)7-10-20/h2-7,9-10,19,26H,8,11-17H2,1H3
• InChIKey: HCVDSSKUCBOUDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)-1-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]pyrrolidin-2-one
• IUPAC传统名: 5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)-1-[2-(1-methyl-1,3-benzodiazol-2-yl)ethyl]pyrrolidin-2-one
• 别名: 5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)-1-[2-(1-methyl-1H-benzimidazol-2-yl)ethyl]-2-pyrrolidinone

理论计算性质

Provided by Chembridge

• Log P: 3.33
• LOG S: -3.92
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 10
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 117.6294 cm^3
• 极化性: 46.74496 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6176504
• LogD (pH = 7.4): 0.64827996
• Log P: 2.7307281