N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 795473
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC(=O)c1oc(cc1)CN1CCCC1)C)C
• Canonical SMILES: O=C(c1ccc(o1)CN1CCCC1)NCc1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C21H25N3O2/c1-14-15(2)23-19-7-5-16(11-18(14)19)12-22-21(25)20-8-6-17(26-20)13-24-9-3-4-10-24/h5-8,11,23H,3-4,9-10,12-13H2,1-2H3,(H,22,25)
• InChIKey: QOYJUYSJYLNPOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• 别名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-5-(pyrrolidin-1-ylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.87074
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.5393235
• LogD (pH = 7.4): 2.2896342
• Log P: 2.911222
• 摩尔折射率: 104.2752 cm^3
• 极化性: 40.20179 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: 3.02
• LOG S: -4.34
• 极化表面积: 61.27 Å^2
• 可自由旋转的化学键: 5