2-(3-methoxyphenyl)-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]azetidine-1-carboxamide

• ChemBase编号: 750044
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: N1(C(=O)Nc2cc(c(N3C(=O)CCC3)cc2)C)C(CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1CCN1C(=O)Nc1ccc(c(c1)C)N1CCCC1=O
• InChI: InChI=1S/C22H25N3O3/c1-15-13-17(8-9-19(15)24-11-4-7-21(24)26)23-22(27)25-12-10-20(25)16-5-3-6-18(14-16)28-2/h3,5-6,8-9,13-14,20H,4,7,10-12H2,1-2H3,(H,23,27)
• InChIKey: LWVWUMLZIVWZIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxyphenyl)-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]azetidine-1-carboxamide
• IUPAC传统名: 2-(3-methoxyphenyl)-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]azetidine-1-carboxamide
• 别名: 2-(3-methoxyphenyl)-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]azetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.503068
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6819673
• LogD (pH = 7.4): 2.681967
• Log P: 2.6819673
• 摩尔折射率: 108.9489 cm^3
• 极化性: 41.004692 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.69
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4