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

• ChemBase编号: 501725
• 分子式: C26H28N4O4
• 平均质量: 460.52492
• 单一同位素质量: 460.2110554
• SMILES: N1(C(=O)c2nccnc2)CC(=O)N(CC(C1)OCc1cc(OC)ccc1)CCc1ccccc1
• Canonical SMILES: COc1cccc(c1)COC1CN(CC(=O)N(C1)CCc1ccccc1)C(=O)c1cnccn1
• InChI: InChI=1S/C26H28N4O4/c1-33-22-9-5-8-21(14-22)19-34-23-16-29(13-10-20-6-3-2-4-7-20)25(31)18-30(17-23)26(32)24-15-27-11-12-28-24/h2-9,11-12,14-15,23H,10,13,16-19H2,1H3
• InChIKey: WCWPQIFHYHGOFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-4-(pyrazine-2-carbonyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-4-(pyrazine-2-carbonyl)-1,4-diazepan-2-one
• 别名: 6-[(3-methoxybenzyl)oxy]-1-(2-phenylethyl)-4-(2-pyrazinylcarbonyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.430555
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7613391
• LogD (pH = 7.4): 1.7613393
• Log P: 1.7613393
• 摩尔折射率: 127.1323 cm^3
• 极化性: 48.991703 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.29
• LOG S: -3.21
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 7