N1-[4-(3-methoxyphenoxy)phenyl]-N2-methylpyrrolidine-1,2-dicarboxamide

• ChemBase编号: 587603
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: C(=O)(N1C(C(=O)NC)CCC1)Nc1ccc(Oc2cc(OC)ccc2)cc1
• Canonical SMILES: CNC(=O)C1CCCN1C(=O)Nc1ccc(cc1)Oc1cccc(c1)OC
• InChI: InChI=1S/C20H23N3O4/c1-21-19(24)18-7-4-12-23(18)20(25)22-14-8-10-15(11-9-14)27-17-6-3-5-16(13-17)26-2/h3,5-6,8-11,13,18H,4,7,12H2,1-2H3,(H,21,24)(H,22,25)
• InChIKey: JDLAYZDTHCFUDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1-[4-(3-methoxyphenoxy)phenyl]-N2-methylpyrrolidine-1,2-dicarboxamide
• IUPAC传统名: N1-[4-(3-methoxyphenoxy)phenyl]-N2-methylpyrrolidine-1,2-dicarboxamide
• 别名: N~1~-[4-(3-methoxyphenoxy)phenyl]-N~2~-methylpyrrolidine-1,2-dicarboxamide

理论计算性质

JChem

• Acid pKa: 13.775676
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1798491
• LogD (pH = 7.4): 2.1798491
• Log P: 2.1798491
• 摩尔折射率: 102.1849 cm^3
• 极化性: 38.889355 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.48
• LOG S: -2.3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5