N-[4-({7-[(4-acetylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}methyl)phenyl]acetamide

• ChemBase编号: 414884
• 分子式: C25H32N4O3
• 平均质量: 436.54658
• 单一同位素质量: 436.2474409
• SMILES: N1(C(=O)C)CCN(Cc2cc3CN(Cc4ccc(NC(=O)C)cc4)CCOc3cc2)CC1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCOc2c(C1)cc(cc2)CN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C25H32N4O3/c1-19(30)26-24-6-3-21(4-7-24)16-28-13-14-32-25-8-5-22(15-23(25)18-28)17-27-9-11-29(12-10-27)20(2)31/h3-8,15H,9-14,16-18H2,1-2H3,(H,26,30)
• InChIKey: VPGMYSKUZZIGRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({7-[(4-acetylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}methyl)phenyl]acetamide
• IUPAC传统名: N-[4-({7-[(4-acetylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}methyl)phenyl]acetamide
• 别名: N-(4-{[7-[(4-acetyl-1-piperazinyl)methyl]-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]methyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.355076
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2389354
• LogD (pH = 7.4): 1.1794344
• Log P: 1.5630405
• 摩尔折射率: 127.4345 cm^3
• 极化性: 48.527565 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.08
• LOG S: -1.96
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5