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

• ChemBase编号: 397572
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC(=O)c1oc(cc1)Cn1cncc1)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNC(=O)c1ccc(o1)Cn1ccnc1
• InChI: InChI=1S/C21H22N4O2/c1-3-18-14(2)17-10-15(4-6-19(17)24-18)11-23-21(26)20-7-5-16(27-20)12-25-9-8-22-13-25/h4-10,13,24H,3,11-12H2,1-2H3,(H,23,26)
• InChIKey: UBTYDBLHXMJURB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.210945
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.3900535
• LogD (pH = 7.4): 2.8546383
• Log P: 2.9162292
• 摩尔折射率: 105.1796 cm^3
• 极化性: 40.200886 Å^3
• 极化表面积: 75.85 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: 2.82
• LOG S: -4.25
• 极化表面积: 75.85 Å^2
• 可自由旋转的化学键: 6