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

• ChemBase编号: 568608
• 分子式: C26H28FN3O2
• 平均质量: 433.5178232
• 单一同位素质量: 433.21655537
• SMILES: N1(C(=O)CN(CC(C1)OCc1cc(F)ccc1)Cc1ncccc1)CCc1ccccc1
• Canonical SMILES: Fc1cccc(c1)COC1CN(Cc2ccccn2)CC(=O)N(C1)CCc1ccccc1
• InChI: InChI=1S/C26H28FN3O2/c27-23-10-6-9-22(15-23)20-32-25-17-29(16-24-11-4-5-13-28-24)19-26(31)30(18-25)14-12-21-7-2-1-3-8-21/h1-11,13,15,25H,12,14,16-20H2
• InChIKey: YICMWSJKMRPJAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.22061
• LogD (pH = 7.4): 3.610292
• Log P: 3.6184108
• 摩尔折射率: 122.5631 cm^3
• 极化性: 47.53203 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 4.98
• LOG S: -3.19
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8