N-[2-(5-methylfuran-2-yl)ethyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 386390
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1oc(cc1)C)Cc1cnccc1
• Canonical SMILES: Cc1ccc(o1)CCNC(=O)C1CN(C(=O)C1)Cc1cccnc1
• InChI: InChI=1S/C18H21N3O3/c1-13-4-5-16(24-13)6-8-20-18(23)15-9-17(22)21(12-15)11-14-3-2-7-19-10-14/h2-5,7,10,15H,6,8-9,11-12H2,1H3,(H,20,23)
• InChIKey: HTODMVSXUHEUSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0321245
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.08178061
• LogD (pH = 7.4): -0.01051595
• Log P: -0.009506294
• 摩尔折射率: 89.4337 cm^3
• 极化性: 34.09274 Å^3
• 极化表面积: 75.44 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: 1
• Log P: 0.18
• LOG S: -1.75
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6