1-{7-[(4-acetylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-2-(3,4-dimethoxyphenyl)ethan-1-one

• ChemBase编号: 329036
• 分子式: C26H33N3O5
• 平均质量: 467.55732
• 单一同位素质量: 467.24202117
• SMILES: N1(C(=O)Cc2cc(c(cc2)OC)OC)Cc2c(OCC1)ccc(c2)CN1CCN(C(=O)C)CC1
• Canonical SMILES: COc1cc(ccc1OC)CC(=O)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C26H33N3O5/c1-19(30)28-10-8-27(9-11-28)17-21-5-6-23-22(14-21)18-29(12-13-34-23)26(31)16-20-4-7-24(32-2)25(15-20)33-3/h4-7,14-15H,8-13,16-18H2,1-3H3
• InChIKey: RVIDZCVPLMUTMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-[(4-acetylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-2-(3,4-dimethoxyphenyl)ethan-1-one
• IUPAC传统名: 1-{7-[(4-acetylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}-2-(3,4-dimethoxyphenyl)ethanone
• 别名: 7-[(4-acetyl-1-piperazinyl)methyl]-4-[(3,4-dimethoxyphenyl)acetyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.18790632
• LogD (pH = 7.4): 1.2787095
• Log P: 1.3467487
• 摩尔折射率: 129.8784 cm^3
• 极化性: 50.219563 Å^3
• 极化表面积: 71.55 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: 3.06
• LOG S: -1.16
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 4