N2-methyl-N2-[2-(2,3,6-trimethylphenoxy)ethyl]pyrrolidine-1,2-dicarboxamide

• ChemBase编号: 659508
• 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(CCOc2c(c(ccc2C)C)C)C)CCC1)C(=O)N
• Canonical SMILES: CN(C(=O)C1CCCN1C(=O)N)CCOc1c(C)ccc(c1C)C
• InChI: InChI=1S/C18H27N3O3/c1-12-7-8-13(2)16(14(12)3)24-11-10-20(4)17(22)15-6-5-9-21(15)18(19)23/h7-8,15H,5-6,9-11H2,1-4H3,(H2,19,23)
• InChIKey: KQIVCKXFLMWMIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-methyl-N2-[2-(2,3,6-trimethylphenoxy)ethyl]pyrrolidine-1,2-dicarboxamide
• IUPAC传统名: N2-methyl-N2-[2-(2,3,6-trimethylphenoxy)ethyl]pyrrolidine-1,2-dicarboxamide
• 别名: N~2~-methyl-N~2~-[2-(2,3,6-trimethylphenoxy)ethyl]pyrrolidine-1,2-dicarboxamide

理论计算性质

JChem

• Acid pKa: 15.519281
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0039787
• LogD (pH = 7.4): 2.0039787
• Log P: 2.0039787
• 摩尔折射率: 93.5983 cm^3
• 极化性: 35.711796 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: 2.46
• LOG S: -3.74
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 5