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

• ChemBase编号: 782860
• 分子式: C27H29FN4O3
• 平均质量: 476.5425632
• 单一同位素质量: 476.22236903
• SMILES: N1(C(=O)CCc2nccnc2)CC(=O)N(CC(C1)OCc1cc(F)ccc1)CCc1ccccc1
• Canonical SMILES: Fc1cccc(c1)COC1CN(CC(=O)N(C1)CCc1ccccc1)C(=O)CCc1nccnc1
• InChI: InChI=1S/C27H29FN4O3/c28-23-8-4-7-22(15-23)20-35-25-17-31(14-11-21-5-2-1-3-6-21)27(34)19-32(18-25)26(33)10-9-24-16-29-12-13-30-24/h1-8,12-13,15-16,25H,9-11,14,17-20H2
• InChIKey: IIRBEJGUOSGYGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.44543
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9745077
• LogD (pH = 7.4): 1.9745121
• Log P: 1.9745122
• 摩尔折射率: 129.4861 cm^3
• 极化性: 50.02517 Å^3
• 极化表面积: 75.63 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: 3.82
• LOG S: -4.08
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 9