N-[(1-ethyl-1H-imidazol-5-yl)methyl]-3,6,7-trimethyl-1-benzofuran-2-carboxamide

• ChemBase编号: 394243
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c1(oc2c(c1C)ccc(c2C)C)C(=O)NCc1n(cnc1)CC
• Canonical SMILES: CCn1cncc1CNC(=O)c1oc2c(c1C)ccc(c2C)C
• InChI: InChI=1S/C18H21N3O2/c1-5-21-10-19-8-14(21)9-20-18(22)17-13(4)15-7-6-11(2)12(3)16(15)23-17/h6-8,10H,5,9H2,1-4H3,(H,20,22)
• InChIKey: OUQLZKCQZFXFKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-5-yl)methyl]-3,6,7-trimethyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-[(3-ethylimidazol-4-yl)methyl]-3,6,7-trimethyl-1-benzofuran-2-carboxamide
• 别名: N-[(1-ethyl-1H-imidazol-5-yl)methyl]-3,6,7-trimethyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.255758
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2973368
• LogD (pH = 7.4): 2.7406306
• Log P: 2.7734392
• 摩尔折射率: 90.9655 cm^3
• 极化性: 34.68554 Å^3
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.28
• LOG S: -4.27
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 4