1-[2-(dimethylamino)ethyl]-N-[2-(5-methylfuran-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 566774
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: N1(C(=O)CC(C(=O)NCCc2oc(cc2)C)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)NCCc1ccc(o1)C)C
• InChI: InChI=1S/C16H25N3O3/c1-12-4-5-14(22-12)6-7-17-16(21)13-10-15(20)19(11-13)9-8-18(2)3/h4-5,13H,6-11H2,1-3H3,(H,17,21)
• InChIKey: CPWNHJFVIGTEPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-N-[2-(5-methylfuran-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-N-[2-(5-methylfuran-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-[2-(dimethylamino)ethyl]-N-[2-(5-methyl-2-furyl)ethyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.426984
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.352338
• LogD (pH = 7.4): -1.5970241
• Log P: -0.49766245
• 摩尔折射率: 84.9971 cm^3
• 极化性: 32.452663 Å^3
• 极化表面积: 65.79 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: 4
• 质子供体: 1
• Log P: 0.12
• LOG S: -2.85
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 7