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

• ChemBase编号: 699725
• 分子式: C27H31N3O3
• 平均质量: 445.55334
• 单一同位素质量: 445.23654187
• SMILES: N1(C(=O)CN(CC(C1)OCc1cc(OC)ccc1)Cc1cnccc1)CCc1ccccc1
• Canonical SMILES: COc1cccc(c1)COC1CN(Cc2cccnc2)CC(=O)N(C1)CCc1ccccc1
• InChI: InChI=1S/C27H31N3O3/c1-32-25-11-5-9-23(15-25)21-33-26-18-29(17-24-10-6-13-28-16-24)20-27(31)30(19-26)14-12-22-7-3-2-4-8-22/h2-11,13,15-16,26H,12,14,17-21H2,1H3
• InChIKey: WUSVRXIOMBGOOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-4-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-4-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• 别名: 6-[(3-methoxybenzyl)oxy]-1-(2-phenylethyl)-4-(3-pyridinylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.231707
• LogD (pH = 7.4): 3.1892974
• Log P: 3.2365658
• 摩尔折射率: 129.3321 cm^3
• 极化性: 50.406803 Å^3
• 极化表面积: 54.9 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: 0
• Log P: 4.75
• LOG S: -2.25
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 8