5-(1H-imidazol-1-ylmethyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]furan-2-carboxamide

• ChemBase编号: 702763
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNC(=O)c1oc(cc1)Cn1cncc1)C
• Canonical SMILES: Cc1cc(CNC(=O)c2ccc(o2)Cn2ccnc2)c2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C21H22N4O2/c1-13-8-16(20-18(9-13)14(2)15(3)24-20)10-23-21(26)19-5-4-17(27-19)11-25-7-6-22-12-25/h4-9,12,24H,10-11H2,1-3H3,(H,23,26)
• InChIKey: NDGBOGCZXMHANH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-imidazol-1-ylmethyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]furan-2-carboxamide
• IUPAC传统名: 5-(imidazol-1-ylmethyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]furan-2-carboxamide
• 别名: 5-(1H-imidazol-1-ylmethyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 14.19891
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.3809524
• LogD (pH = 7.4): 2.8455372
• Log P: 2.9071283
• 摩尔折射率: 105.6968 cm^3
• 极化性: 40.12338 Å^3
• 极化表面积: 75.85 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: 2.75
• LOG S: -4.19
• 极化表面积: 75.85 Å^2
• 可自由旋转的化学键: 5