N-[2-(5-methylfuran-2-yl)ethyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 618372
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: N1(C(C(=O)NCCc2oc(cc2)C)c2cnccc2)CCCC1
• Canonical SMILES: Cc1ccc(o1)CCNC(=O)C(c1cccnc1)N1CCCC1
• InChI: InChI=1S/C18H23N3O2/c1-14-6-7-16(23-14)8-10-20-18(22)17(21-11-2-3-12-21)15-5-4-9-19-13-15/h4-7,9,13,17H,2-3,8,10-12H2,1H3,(H,20,22)
• InChIKey: WHGTUOMMAGUTKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methylfuran-2-yl)ethyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[2-(5-methylfuran-2-yl)ethyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• 别名: N-[2-(5-methyl-2-furyl)ethyl]-2-(3-pyridinyl)-2-(1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.873029
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.48782367
• LogD (pH = 7.4): 1.024959
• Log P: 1.2536815
• 摩尔折射率: 89.5522 cm^3
• 极化性: 34.385117 Å^3
• 极化表面积: 58.37 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: 1.89
• LOG S: -1.8
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6