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

• ChemBase编号: 483076
• 分子式: C28H32N4O4
• 平均质量: 488.57808
• 单一同位素质量: 488.24235552
• SMILES: N1(C(=O)CCc2nccnc2)CC(=O)N(CC(C1)OCc1cc(OC)ccc1)CCc1ccccc1
• Canonical SMILES: COc1cccc(c1)COC1CN(CC(=O)N(C1)CCc1ccccc1)C(=O)CCc1nccnc1
• InChI: InChI=1S/C28H32N4O4/c1-35-25-9-5-8-23(16-25)21-36-26-18-31(15-12-22-6-3-2-4-7-22)28(34)20-32(19-26)27(33)11-10-24-17-29-13-14-30-24/h2-9,13-14,16-17,26H,10-12,15,18-21H2,1H3
• InChIKey: WSHJBRLFZDDFKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-4-[3-(pyrazin-2-yl)propanoyl]-1,4-diazepan-2-one
• IUPAC传统名: 6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-4-[3-(pyrazin-2-yl)propanoyl]-1,4-diazepan-2-one
• 别名: 6-[(3-methoxybenzyl)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: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6741345
• LogD (pH = 7.4): 1.6741389
• Log P: 1.674139
• 摩尔折射率: 135.7329 cm^3
• 极化性: 52.87608 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.6
• LOG S: -3.48
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 9