3-methoxy-N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}benzamide

• ChemBase编号: 720478
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: N1(C(=O)CC(NC(=O)c2cc(OC)ccc2)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CC1=O)NC(=O)c1cccc(c1)OC
• InChI: InChI=1S/C21H24N2O4/c1-26-18-8-6-15(7-9-18)10-11-23-14-17(13-20(23)24)22-21(25)16-4-3-5-19(12-16)27-2/h3-9,12,17H,10-11,13-14H2,1-2H3,(H,22,25)
• InChIKey: LWKAZAOIOCGLOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}benzamide
• IUPAC传统名: 3-methoxy-N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}benzamide
• 别名: 3-methoxy-N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxo-3-pyrrolidinyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.679823
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9890015
• LogD (pH = 7.4): 1.9890016
• Log P: 1.9890016
• 摩尔折射率: 102.4279 cm^3
• 极化性: 39.324738 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.51
• LOG S: -3.44
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5