N-{2-methoxy-4-[2-(1-methyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]phenyl}butanamide

• ChemBase编号: 785228
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(c2n(ccn2)C)n(c2cc(c(NC(=O)CCC)cc2)OC)ccn1
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1OC)n1ccnc1c1nccn1C
• InChI: InChI=1S/C18H21N5O2/c1-4-5-16(24)21-14-7-6-13(12-15(14)25-3)23-11-9-20-18(23)17-19-8-10-22(17)2/h6-12H,4-5H2,1-3H3,(H,21,24)
• InChIKey: VQACLHFLLDQIPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-methoxy-4-[2-(1-methyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]phenyl}butanamide
• IUPAC传统名: N-{2-methoxy-4-[2-(1-methylimidazol-2-yl)imidazol-1-yl]phenyl}butanamide
• 别名: N-[2-methoxy-4-(1'-methyl-1H,1'H-2,2'-biimidazol-1-yl)phenyl]butanamide

理论计算性质

JChem

• Acid pKa: 13.205527
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.376519
• LogD (pH = 7.4): 2.467754
• Log P: 2.4690752
• 摩尔折射率: 127.479 cm^3
• 极化性: 36.664963 Å^3
• 极化表面积: 73.97 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: 2.71
• LOG S: -3.99
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 6