N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-4-(5-methylfuran-2-yl)benzamide

• ChemBase编号: 535158
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c1(n(ccn1)C)CN(C(=O)c1ccc(c2oc(cc2)C)cc1)CCO
• Canonical SMILES: OCCN(C(=O)c1ccc(cc1)c1ccc(o1)C)Cc1nccn1C
• InChI: InChI=1S/C19H21N3O3/c1-14-3-8-17(25-14)15-4-6-16(7-5-15)19(24)22(11-12-23)13-18-20-9-10-21(18)2/h3-10,23H,11-13H2,1-2H3
• InChIKey: DQEXSYHGZIHPNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-4-(5-methylfuran-2-yl)benzamide
• IUPAC传统名: N-(2-hydroxyethyl)-4-(5-methylfuran-2-yl)-N-[(1-methylimidazol-2-yl)methyl]benzamide
• 别名: N-(2-hydroxyethyl)-4-(5-methyl-2-furyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.572783
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.84245485
• LogD (pH = 7.4): 1.373356
• Log P: 1.3910152
• 摩尔折射率: 95.69 cm^3
• 极化性: 37.048332 Å^3
• 极化表面积: 71.5 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: 4
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.8
• 极化表面积: 71.5 Å^2
• 可自由旋转的化学键: 6