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

• ChemBase编号: 507071
• 分子式: C26H26FN3O3
• 平均质量: 447.5013432
• 单一同位素质量: 447.19581993
• SMILES: N1(C(=O)c2cnccc2)CC(=O)N(CC(C1)OCc1cc(F)ccc1)CCc1ccccc1
• Canonical SMILES: Fc1cccc(c1)COC1CN(CC(=O)N(C1)CCc1ccccc1)C(=O)c1cccnc1
• InChI: InChI=1S/C26H26FN3O3/c27-23-10-4-8-21(14-23)19-33-24-16-29(13-11-20-6-2-1-3-7-20)25(31)18-30(17-24)26(32)22-9-5-12-28-15-22/h1-10,12,14-15,24H,11,13,16-19H2
• InChIKey: MQMFMHNGKZRQBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.432634
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8886425
• LogD (pH = 7.4): 2.8934727
• Log P: 2.8935347
• 摩尔折射率: 123.4144 cm^3
• 极化性: 47.016182 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.47
• LOG S: -3.66
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 7