N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)propanamide

• ChemBase编号: 601345
• 分子式: C25H32N2O5S
• 平均质量: 472.59698
• 单一同位素质量: 472.20319313
• SMILES: N1C(Cc2ccc(SC)cc2)(CCC(=O)NCC(COc2cc(OC)ccc2)O)CCC1=O
• Canonical SMILES: COc1cccc(c1)OCC(CNC(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1)SC)O
• InChI: InChI=1S/C25H32N2O5S/c1-31-20-4-3-5-21(14-20)32-17-19(28)16-26-23(29)10-12-25(13-11-24(30)27-25)15-18-6-8-22(33-2)9-7-18/h3-9,14,19,28H,10-13,15-17H2,1-2H3,(H,26,29)(H,27,30)
• InChIKey: XZDBEWNKDKOKTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)propanamide
• IUPAC传统名: N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)propanamide
• 别名: N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-3-{2-[4-(methylthio)benzyl]-5-oxo-2-pyrrolidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.767154
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.3217118
• LogD (pH = 7.4): 2.3217118
• Log P: 2.321712
• 摩尔折射率: 129.18 cm^3
• 极化性: 50.575253 Å^3
• 极化表面积: 96.89 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.7
• LOG S: -3.24
• 极化表面积: 96.89 Å^2
• 可自由旋转的化学键: 10