4-(1-hydroxypropan-2-yl)-6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-1,4-diazepan-2-one

• ChemBase编号: 522919
• 分子式: C24H32N2O4
• 平均质量: 412.52188
• 单一同位素质量: 412.23620751
• SMILES: N1(CC(=O)N(CC(C1)OCc1cc(OC)ccc1)CCc1ccccc1)C(CO)C
• Canonical SMILES: OCC(N1CC(OCc2cccc(c2)OC)CN(C(=O)C1)CCc1ccccc1)C
• InChI: InChI=1S/C24H32N2O4/c1-19(17-27)26-15-23(30-18-21-9-6-10-22(13-21)29-2)14-25(24(28)16-26)12-11-20-7-4-3-5-8-20/h3-10,13,19,23,27H,11-12,14-18H2,1-2H3
• InChIKey: CGKGUINQIPPJTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-hydroxypropan-2-yl)-6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-1,4-diazepan-2-one
• IUPAC传统名: 4-(1-hydroxypropan-2-yl)-6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-1,4-diazepan-2-one
• 别名: 4-(2-hydroxy-1-methylethyl)-6-[(3-methoxybenzyl)oxy]-1-(2-phenylethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 15.120537
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8930091
• LogD (pH = 7.4): 2.2939942
• Log P: 2.456238
• 摩尔折射率: 117.5875 cm^3
• 极化性: 46.00935 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.28
• LOG S: -2.56
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 8