N2-[(2-methoxyphenyl)methyl]-N2-(prop-2-en-1-yl)pyrrolidine-1,2-dicarboxamide

• ChemBase编号: 662572
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: N1(C(C(=O)N(Cc2c(OC)cccc2)CC=C)CCC1)C(=O)N
• Canonical SMILES: C=CCN(C(=O)C1CCCN1C(=O)N)Cc1ccccc1OC
• InChI: InChI=1S/C17H23N3O3/c1-3-10-19(12-13-7-4-5-9-15(13)23-2)16(21)14-8-6-11-20(14)17(18)22/h3-5,7,9,14H,1,6,8,10-12H2,2H3,(H2,18,22)
• InChIKey: LWHYVBPUJVNLEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-[(2-methoxyphenyl)methyl]-N2-(prop-2-en-1-yl)pyrrolidine-1,2-dicarboxamide
• IUPAC传统名: N2-[(2-methoxyphenyl)methyl]-N2-(prop-2-en-1-yl)pyrrolidine-1,2-dicarboxamide
• 别名: N~2~-allyl-N~2~-(2-methoxybenzyl)pyrrolidine-1,2-dicarboxamide

理论计算性质

JChem

• Acid pKa: 15.5507145
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1177166
• LogD (pH = 7.4): 1.1177166
• Log P: 1.1177166
• 摩尔折射率: 88.161 cm^3
• 极化性: 33.851437 Å^3
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.42
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 6