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

• ChemBase编号: 401873
• 分子式: C25H31N3O3
• 平均质量: 421.53194
• 单一同位素质量: 421.23654187
• SMILES: C(=O)(N1Cc2c(OCC1)ccc(c2)CN1CCN(C(=O)C)CC1)c1c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C25H31N3O3/c1-18-4-6-23(19(2)14-18)25(30)28-12-13-31-24-7-5-21(15-22(24)17-28)16-26-8-10-27(11-9-26)20(3)29/h4-7,14-15H,8-13,16-17H2,1-3H3
• InChIKey: YBUXXFXQMPMRNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 3.13
• LOG S: -2.51
• 极化表面积: 53.09 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.549946
• LogD (pH = 7.4): 2.6407325
• Log P: 2.7087686
• 摩尔折射率: 122.983 cm^3
• 极化性: 46.64439 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3