1-{7-[(4-acetylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-4-(4-methoxyphenyl)butane-1,4-dione

• ChemBase编号: 488602
• 分子式: C27H33N3O5
• 平均质量: 479.56802
• 单一同位素质量: 479.24202117
• SMILES: N1(C(=O)CCC(=O)c2ccc(cc2)OC)Cc2c(OCC1)ccc(c2)CN1CCN(C(=O)C)CC1
• Canonical SMILES: COc1ccc(cc1)C(=O)CCC(=O)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C27H33N3O5/c1-20(31)29-13-11-28(12-14-29)18-21-3-9-26-23(17-21)19-30(15-16-35-26)27(33)10-8-25(32)22-4-6-24(34-2)7-5-22/h3-7,9,17H,8,10-16,18-19H2,1-2H3
• InChIKey: IZTMPHJGZLJOPO-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}-4-(4-methoxyphenyl)butane-1,4-dione
• IUPAC传统名: 1-{7-[(4-acetylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}-4-(4-methoxyphenyl)butane-1,4-dione
• 别名: 4-[7-[(4-acetyl-1-piperazinyl)methyl]-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-1-(4-methoxyphenyl)-4-oxo-1-butanone

理论计算性质

JChem

• Acid pKa: 15.123379
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.09033924
• LogD (pH = 7.4): 1.1811427
• Log P: 1.2491819
• 摩尔折射率: 133.4037 cm^3
• 极化性: 51.437923 Å^3
• 极化表面积: 79.39 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: 2.23
• LOG S: -1.08
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 6