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

• ChemBase编号: 571713
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c1(c[nH]c2c1cccc2)C(=O)NCC1CN(Cc2occc2)CC1
• Canonical SMILES: O=C(c1c[nH]c2c1cccc2)NCC1CCN(C1)Cc1ccco1
• InChI: InChI=1S/C19H21N3O2/c23-19(17-11-20-18-6-2-1-5-16(17)18)21-10-14-7-8-22(12-14)13-15-4-3-9-24-15/h1-6,9,11,14,20H,7-8,10,12-13H2,(H,21,23)
• InChIKey: OAXIHKUDQMPFCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.418599
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.81302893
• LogD (pH = 7.4): 0.94679046
• Log P: 2.0154388
• 摩尔折射率: 93.6924 cm^3
• 极化性: 36.679375 Å^3
• 极化表面积: 61.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.19
• LOG S: -3.43
• 极化表面积: 61.27 Å^2
• 可自由旋转的化学键: 5