N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}-2-(1H-indol-3-yl)acetamide

• ChemBase编号: 401748
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c1(c[nH]c2c1cccc2)CC(=O)NCC1CN(Cc2occc2)CC1
• Canonical SMILES: O=C(Cc1c[nH]c2c1cccc2)NCC1CCN(C1)Cc1ccco1
• InChI: InChI=1S/C20H23N3O2/c24-20(10-16-12-21-19-6-2-1-5-18(16)19)22-11-15-7-8-23(13-15)14-17-4-3-9-25-17/h1-6,9,12,15,21H,7-8,10-11,13-14H2,(H,22,24)
• InChIKey: HMZYHYXQLWIKQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}-2-(1H-indol-3-yl)acetamide
• IUPAC传统名: N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}-2-(1H-indol-3-yl)acetamide
• 别名: N-{[1-(2-furylmethyl)pyrrolidin-3-yl]methyl}-2-(1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.420626
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.8603057
• LogD (pH = 7.4): 0.89477843
• Log P: 1.9956043
• 摩尔折射率: 97.7438 cm^3
• 极化性: 38.734528 Å^3
• 极化表面积: 61.27 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: 3
• 质子供体: 2
• Log P: 1.49
• LOG S: -2.93
• 极化表面积: 61.27 Å^2
• 可自由旋转的化学键: 6