2-[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-methyl-N-(quinoxalin-6-ylmethyl)acetamide

• ChemBase编号: 849818
• 分子式: C28H28N4O3
• 平均质量: 468.54692
• 单一同位素质量: 468.21614078
• SMILES: N1(CC(=O)N(Cc2cc3nccnc3cc2)C)CC(Oc2c(C1)cccc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1CN(CC(=O)N(Cc2ccc3c(c2)nccn3)C)Cc2c(O1)cccc2
• InChI: InChI=1S/C28H28N4O3/c1-31(16-20-11-12-23-24(15-20)30-14-13-29-23)28(33)19-32-17-21-7-3-5-9-25(21)35-27(18-32)22-8-4-6-10-26(22)34-2/h3-15,27H,16-19H2,1-2H3
• InChIKey: PKAMOZDAGIVCMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-methyl-N-(quinoxalin-6-ylmethyl)acetamide
• IUPAC传统名: 2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-methyl-N-(quinoxalin-6-ylmethyl)acetamide
• 别名: 2-[2-(2-methoxyphenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-N-methyl-N-(6-quinoxalinylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1073558
• LogD (pH = 7.4): 3.2926233
• Log P: 3.3807137
• 摩尔折射率: 133.5461 cm^3
• 极化性: 53.341194 Å^3
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.11
• LOG S: -4.52
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 5