N2-methyl-N2-[(4-phenoxyphenyl)methyl]pyrrolidine-1,2-dicarboxamide

• ChemBase编号: 737998
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: N1(C(C(=O)N(Cc2ccc(Oc3ccccc3)cc2)C)CCC1)C(=O)N
• Canonical SMILES: O=C(C1CCCN1C(=O)N)N(Cc1ccc(cc1)Oc1ccccc1)C
• InChI: InChI=1S/C20H23N3O3/c1-22(19(24)18-8-5-13-23(18)20(21)25)14-15-9-11-17(12-10-15)26-16-6-3-2-4-7-16/h2-4,6-7,9-12,18H,5,8,13-14H2,1H3,(H2,21,25)
• InChIKey: UBWDFZCTQREOCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-methyl-N2-[(4-phenoxyphenyl)methyl]pyrrolidine-1,2-dicarboxamide
• IUPAC传统名: N2-methyl-N2-[(4-phenoxyphenyl)methyl]pyrrolidine-1,2-dicarboxamide
• 别名: N~2~-methyl-N~2~-(4-phenoxybenzyl)-1,2-pyrrolidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.642403
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0444252
• LogD (pH = 7.4): 2.0444252
• Log P: 2.0444252
• 摩尔折射率: 98.7759 cm^3
• 极化性: 38.20977 Å^3
• 极化表面积: 75.87 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: 3
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.93
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 5