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

• ChemBase编号: 525765
• 分子式: C26H32ClN3O3
• 平均质量: 470.00358
• 单一同位素质量: 469.21321958
• SMILES: N1(C(=O)CCCc2ccc(Cl)cc2)Cc2c(OCC1)ccc(c2)CN1CCN(C(=O)C)CC1
• Canonical SMILES: Clc1ccc(cc1)CCCC(=O)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C26H32ClN3O3/c1-20(31)29-13-11-28(12-14-29)18-22-7-10-25-23(17-22)19-30(15-16-33-25)26(32)4-2-3-21-5-8-24(27)9-6-21/h5-10,17H,2-4,11-16,18-19H2,1H3
• InChIKey: SLYVYJAAVMILPO-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-chlorophenyl)butan-1-one
• IUPAC传统名: 1-{7-[(4-acetylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}-4-(4-chlorophenyl)butan-1-one
• 别名: 7-[(4-acetyl-1-piperazinyl)methyl]-4-[4-(4-chlorophenyl)butanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9964305
• LogD (pH = 7.4): 3.087234
• Log P: 3.1552732
• 摩尔折射率: 130.9588 cm^3
• 极化性: 50.722584 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 3.09
• LOG S: -3.11
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6