1-[(5-chlorothiophen-2-yl)methyl]-5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)pyrrolidin-2-one

• ChemBase编号: 467510
• 分子式: C19H22ClFN2O2S
• 平均质量: 396.9065832
• 单一同位素质量: 396.10745485
• SMILES: N1(C(=O)CCC1CCNCCOc1ccc(F)cc1)Cc1sc(cc1)Cl
• Canonical SMILES: Fc1ccc(cc1)OCCNCCC1CCC(=O)N1Cc1ccc(s1)Cl
• InChI: InChI=1S/C19H22ClFN2O2S/c20-18-7-6-17(26-18)13-23-15(3-8-19(23)24)9-10-22-11-12-25-16-4-1-14(21)2-5-16/h1-2,4-7,15,22H,3,8-13H2
• InChIKey: KHRCXOPXMKMEPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-chlorothiophen-2-yl)methyl]-5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)pyrrolidin-2-one
• IUPAC传统名: 1-[(5-chlorothiophen-2-yl)methyl]-5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)pyrrolidin-2-one
• 别名: 1-[(5-chloro-2-thienyl)methyl]-5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.42032403
• LogD (pH = 7.4): 1.5138569
• Log P: 3.5935369
• 摩尔折射率: 100.6504 cm^3
• 极化性: 39.472046 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 3.88
• LOG S: -3.71
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 9