1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)pyrrolidin-2-one

• ChemBase编号: 769314
• 分子式: C24H29FN2O3
• 平均质量: 412.4970632
• 单一同位素质量: 412.21622102
• SMILES: N1(C(=O)CCC1CCNCCOc1ccc(F)cc1)CC1c2c(CCO1)cccc2
• Canonical SMILES: Fc1ccc(cc1)OCCNCCC1CCC(=O)N1CC1OCCc2c1cccc2
• InChI: InChI=1S/C24H29FN2O3/c25-19-5-8-21(9-6-19)29-16-14-26-13-11-20-7-10-24(28)27(20)17-23-22-4-2-1-3-18(22)12-15-30-23/h1-6,8-9,20,23,26H,7,10-17H2
• InChIKey: MWJYCKGBLLHHOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)pyrrolidin-2-one
• IUPAC传统名: 1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)pyrrolidin-2-one
• 别名: 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.20991921
• LogD (pH = 7.4): 0.8836069
• Log P: 2.963295
• 摩尔折射率: 113.8191 cm^3
• 极化性: 44.24069 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.4
• LOG S: -3.57
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 9