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

• ChemBase编号: 544511
• 分子式: C21H26N4O4
• 平均质量: 398.45554
• 单一同位素质量: 398.19540533
• SMILES: N1(C(=O)CN(C(=O)CCc2nccnc2)CC(C1)OC)Cc1ccc(cc1)OC
• Canonical SMILES: COC1CN(Cc2ccc(cc2)OC)C(=O)CN(C1)C(=O)CCc1nccnc1
• InChI: InChI=1S/C21H26N4O4/c1-28-18-6-3-16(4-7-18)12-24-13-19(29-2)14-25(15-21(24)27)20(26)8-5-17-11-22-9-10-23-17/h3-4,6-7,9-11,19H,5,8,12-15H2,1-2H3
• InChIKey: HKGLTTRZLDYGFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-1-[(4-methoxyphenyl)methyl]-4-[3-(pyrazin-2-yl)propanoyl]-1,4-diazepan-2-one
• IUPAC传统名: 6-methoxy-1-[(4-methoxyphenyl)methyl]-4-[3-(pyrazin-2-yl)propanoyl]-1,4-diazepan-2-one
• 别名: 6-methoxy-1-(4-methoxybenzyl)-4-[3-(2-pyrazinyl)propanoyl]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.401358
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.33899984
• LogD (pH = 7.4): -0.33899537
• Log P: -0.3389953
• 摩尔折射率: 106.3653 cm^3
• 极化性: 41.47021 Å^3
• 极化表面积: 84.86 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: 6
• 质子供体: 0
• Log P: 1.3
• LOG S: -0.41
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 5