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

• ChemBase编号: 603427
• 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)Cc1ncccc1)CCc1ccccc1
• Canonical SMILES: COc1cccc(c1)COC1CN(Cc2ccccn2)CC(=O)N(C1)CCc1ccccc1
• InChI: InChI=1S/C27H31N3O3/c1-32-25-12-7-10-23(16-25)21-33-26-18-29(17-24-11-5-6-14-28-24)20-27(31)30(19-26)15-13-22-8-3-2-4-9-22/h2-12,14,16,26H,13,15,17-21H2,1H3
• InChIKey: FESQHIMTUPVFFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-4-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-4-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
• 别名: 6-[(3-methoxybenzyl)oxy]-1-(2-phenylethyl)-4-(2-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): 2.8986526
• LogD (pH = 7.4): 3.3092358
• Log P: 3.3180377
• 摩尔折射率: 128.8099 cm^3
• 极化性: 50.407654 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: -2.59
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 8