5-ethyl-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 563276
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(oc(c(c1)CN1CCCC1)CC)C(=O)N(Cc1n(ccn1)CC)C
• Canonical SMILES: CCc1oc(cc1CN1CCCC1)C(=O)N(Cc1nccn1CC)C
• InChI: InChI=1S/C19H28N4O2/c1-4-16-15(13-22-9-6-7-10-22)12-17(25-16)19(24)21(3)14-18-20-8-11-23(18)5-2/h8,11-12H,4-7,9-10,13-14H2,1-3H3
• InChIKey: NOMUICIETMROCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: 5-ethyl-N-[(1-ethylimidazol-2-yl)methyl]-N-methyl-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• 别名: 5-ethyl-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-4-(pyrrolidin-1-ylmethyl)-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4539615
• LogD (pH = 7.4): 0.8363335
• Log P: 1.6604164
• 摩尔折射率: 99.6178 cm^3
• 极化性: 37.33825 Å^3
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.79
• LOG S: -3.24
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 7