5-(2-{[(3-methoxyphenyl)methyl]amino}ethyl)-1-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrrolidin-2-one

• ChemBase编号: 433191
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: c1(nc(sc1)C)C(N1C(=O)CCC1CCNCc1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)CNCCC1CCC(=O)N1C(c1csc(n1)C)C
• InChI: InChI=1S/C20H27N3O2S/c1-14(19-13-26-15(2)22-19)23-17(7-8-20(23)24)9-10-21-12-16-5-4-6-18(11-16)25-3/h4-6,11,13-14,17,21H,7-10,12H2,1-3H3
• InChIKey: NZVKWVLNDOFORS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0548891
• LogD (pH = 7.4): 0.019914586
• Log P: 2.1227589
• 摩尔折射率: 103.7238 cm^3
• 极化性: 40.55018 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.25
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7