1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide

• ChemBase编号: 744604
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: N1(C(=O)c2oc(cc2)Cn2cncc2)C(C(=O)N(C)C)CCC1
• Canonical SMILES: O=C(C1CCCN1C(=O)c1ccc(o1)Cn1cncc1)N(C)C
• InChI: InChI=1S/C16H20N4O3/c1-18(2)15(21)13-4-3-8-20(13)16(22)14-6-5-12(23-14)10-19-9-7-17-11-19/h5-7,9,11,13H,3-4,8,10H2,1-2H3
• InChIKey: YMLHGUDSNUPALY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide
• IUPAC传统名: 1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide
• 别名: 1-[5-(1H-imidazol-1-ylmethyl)-2-furoyl]-N,N-dimethylprolinamide

理论计算性质

JChem

• Acid pKa: 19.087292
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.70886415
• LogD (pH = 7.4): -0.24427924
• Log P: -0.18268825
• 摩尔折射率: 84.6488 cm^3
• 极化性: 31.642145 Å^3
• 极化表面积: 71.58 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: 4
• 质子供体: 0
• Log P: -1.31
• LOG S: -1.7
• 极化表面积: 71.58 Å^2
• 可自由旋转的化学键: 4