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

• ChemBase编号: 495020
• 分子式: C25H31N3O3
• 平均质量: 421.53194
• 单一同位素质量: 421.23654187
• SMILES: N1(C(=O)Cc2cc(ccc2)C)Cc2c(OCC1)ccc(c2)CN1CCN(C(=O)C)CC1
• Canonical SMILES: Cc1cccc(c1)CC(=O)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C25H31N3O3/c1-19-4-3-5-21(14-19)16-25(30)28-12-13-31-24-7-6-22(15-23(24)18-28)17-26-8-10-27(11-9-26)20(2)29/h3-7,14-15H,8-13,16-18H2,1-2H3
• InChIKey: CPMNWYDRNLHCKH-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-methylphenyl)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-methylphenyl)ethanone
• 别名: 7-[(4-acetyl-1-piperazinyl)methyl]-4-[(3-methylphenyl)acetyl]-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): 1.0166702
• LogD (pH = 7.4): 2.1074734
• Log P: 2.1755126
• 摩尔折射率: 121.9932 cm^3
• 极化性: 46.937733 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.91
• LOG S: -2.09
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4