N2-[3-(2-ethylphenoxy)propyl]-N2-methylpyrrolidine-1,2-dicarboxamide

• ChemBase编号: 755892
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: N1(C(C(=O)N(CCCOc2c(CC)cccc2)C)CCC1)C(=O)N
• Canonical SMILES: CCc1ccccc1OCCCN(C(=O)C1CCCN1C(=O)N)C
• InChI: InChI=1S/C18H27N3O3/c1-3-14-8-4-5-10-16(14)24-13-7-11-20(2)17(22)15-9-6-12-21(15)18(19)23/h4-5,8,10,15H,3,6-7,9,11-13H2,1-2H3,(H2,19,23)
• InChIKey: ZARFZABNDNVVPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-[3-(2-ethylphenoxy)propyl]-N2-methylpyrrolidine-1,2-dicarboxamide
• IUPAC传统名: N2-[3-(2-ethylphenoxy)propyl]-N2-methylpyrrolidine-1,2-dicarboxamide
• 别名: N~2~-[3-(2-ethylphenoxy)propyl]-N~2~-methylpyrrolidine-1,2-dicarboxamide

理论计算性质

JChem

• Acid pKa: 15.672654
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4816643
• LogD (pH = 7.4): 1.4816643
• Log P: 1.4816643
• 摩尔折射率: 92.9823 cm^3
• 极化性: 35.86216 Å^3
• 极化表面积: 75.87 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: 3
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.63
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 7