4-(1H-imidazole-4-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-1,4-diazepan-2-one

• ChemBase编号: 349652
• 分子式: C25H28N4O4
• 平均质量: 448.51422
• 单一同位素质量: 448.2110554
• SMILES: N1(C(=O)c2nc[nH]c2)CC(=O)N(CC(C1)OCc1cc(OC)ccc1)CCc1ccccc1
• Canonical SMILES: COc1cccc(c1)COC1CN(CC(=O)N(C1)CCc1ccccc1)C(=O)c1c[nH]cn1
• InChI: InChI=1S/C25H28N4O4/c1-32-21-9-5-8-20(12-21)17-33-22-14-28(11-10-19-6-3-2-4-7-19)24(30)16-29(15-22)25(31)23-13-26-18-27-23/h2-9,12-13,18,22H,10-11,14-17H2,1H3,(H,26,27)
• InChIKey: ZZQKTVMERAIOGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazole-4-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-1,4-diazepan-2-one
• IUPAC传统名: 4-(1H-imidazole-4-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-1,4-diazepan-2-one
• 别名: 4-(1H-imidazol-4-ylcarbonyl)-6-[(3-methoxybenzyl)oxy]-1-(2-phenylethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 10.859776
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0714595
• LogD (pH = 7.4): 2.0779824
• Log P: 2.0782142
• 摩尔折射率: 124.4009 cm^3
• 极化性: 47.60224 Å^3
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.6
• LOG S: -3.65
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 7