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

• ChemBase编号: 656658
• 分子式: C28H30FN3O3
• 平均质量: 475.5545032
• 单一同位素质量: 475.22712006
• SMILES: N1(C(=O)CCc2ccncc2)CC(=O)N(CC(C1)OCc1cc(F)ccc1)CCc1ccccc1
• Canonical SMILES: Fc1cccc(c1)COC1CN(CC(=O)N(C1)CCc1ccccc1)C(=O)CCc1ccncc1
• InChI: InChI=1S/C28H30FN3O3/c29-25-8-4-7-24(17-25)21-35-26-18-31(16-13-22-5-2-1-3-6-22)28(34)20-32(19-26)27(33)10-9-23-11-14-30-15-12-23/h1-8,11-12,14-15,17,26H,9-10,13,16,18-21H2
• InChIKey: LUOGZZQYVJVXRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.44543
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.201703
• LogD (pH = 7.4): 3.3165276
• Log P: 3.3182688
• 摩尔折射率: 132.0668 cm^3
• 极化性: 50.905006 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 4.78
• LOG S: -4.69
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 9