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

• ChemBase编号: 416585
• 分子式: C25H28N4O4
• 平均质量: 448.51422
• 单一同位素质量: 448.2110554
• SMILES: N1(C(=O)c2c[nH]nc2)CC(=O)N(CC(C1)OCc1cc(OC)ccc1)CCc1ccccc1
• Canonical SMILES: COc1cccc(c1)COC1CN(CC(=O)N(C1)CCc1ccccc1)C(=O)c1c[nH]nc1
• InChI: InChI=1S/C25H28N4O4/c1-32-22-9-5-8-20(12-22)18-33-23-15-28(11-10-19-6-3-2-4-7-19)24(30)17-29(16-23)25(31)21-13-26-27-14-21/h2-9,12-14,23H,10-11,15-18H2,1H3,(H,26,27)
• InChIKey: PCASPXWRPZOVFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.951326
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1149838
• LogD (pH = 7.4): 2.1138082
• Log P: 2.115018
• 摩尔折射率: 125.5055 cm^3
• 极化性: 47.593307 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: 4.08
• LOG S: -3.2
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 7