N,N-diethyl-2-[3-(3-methoxyphenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]acetamide

• ChemBase编号: 823644
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N(CC)CC)c1cc(OC)ccc1
• Canonical SMILES: CCN(C(=O)CC1(CC(=O)N(C1=O)C)c1cccc(c1)OC)CC
• InChI: InChI=1S/C18H24N2O4/c1-5-20(6-2)16(22)12-18(11-15(21)19(3)17(18)23)13-8-7-9-14(10-13)24-4/h7-10H,5-6,11-12H2,1-4H3
• InChIKey: QMBDAPIPZCMCRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-2-[3-(3-methoxyphenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]acetamide
• IUPAC传统名: N,N-diethyl-2-[3-(3-methoxyphenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]acetamide
• 别名: N,N-diethyl-2-[3-(3-methoxyphenyl)-1-methyl-2,5-dioxo-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.634472
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.78369004
• LogD (pH = 7.4): 0.7836901
• Log P: 0.7836901
• 摩尔折射率: 90.191 cm^3
• 极化性: 34.884197 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 1.47
• LOG S: -2.6
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3