6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-4-(quinoxaline-5-carbonyl)-1,4-diazepan-2-one

• ChemBase编号: 583161
• 分子式: C28H27N5O4
• 平均质量: 497.54508
• 单一同位素质量: 497.20630437
• SMILES: N1(C(=O)c2c3nccnc3ccc2)CC(=O)N(CC(C1)OCc1cc(OC)ccc1)Cc1ncccc1
• Canonical SMILES: COc1cccc(c1)COC1CN(Cc2ccccn2)C(=O)CN(C1)C(=O)c1cccc2c1nccn2
• InChI: InChI=1S/C28H27N5O4/c1-36-22-8-4-6-20(14-22)19-37-23-16-32(15-21-7-2-3-11-29-21)26(34)18-33(17-23)28(35)24-9-5-10-25-27(24)31-13-12-30-25/h2-14,23H,15-19H2,1H3
• InChIKey: JLWFYVCSJUCAOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-4-(quinoxaline-5-carbonyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-4-(quinoxaline-5-carbonyl)-1,4-diazepan-2-one
• 别名: 6-[(3-methoxybenzyl)oxy]-1-(2-pyridinylmethyl)-4-(5-quinoxalinylcarbonyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.372738
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.6941172
• LogD (pH = 7.4): 1.7115772
• Log P: 1.7118046
• 摩尔折射率: 135.7764 cm^3
• 极化性: 53.756596 Å^3
• 极化表面积: 97.75 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: 7
• 质子供体: 0
• Log P: 2.85
• LOG S: -2.78
• 极化表面积: 97.75 Å^2
• 可自由旋转的化学键: 6