2-(4-{[4-(cyclohex-3-en-1-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperazin-1-yl)ethan-1-ol

• ChemBase编号: 647565
• 分子式: C23H35N3O2
• 平均质量: 385.5429
• 单一同位素质量: 385.27292738
• SMILES: c12CN(CC3CC=CCC3)CCOc1ccc(c2)CN1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)CC1CCC=CC1
• InChI: InChI=1S/C23H35N3O2/c27-14-12-24-8-10-25(11-9-24)18-21-6-7-23-22(16-21)19-26(13-15-28-23)17-20-4-2-1-3-5-20/h1-2,6-7,16,20,27H,3-5,8-15,17-19H2
• InChIKey: FBRCVZGLSUESFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-(cyclohex-3-en-1-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperazin-1-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[4-(cyclohex-3-en-1-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl}piperazin-1-yl)ethanol
• 别名: 2-(4-{[4-(3-cyclohexen-1-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}-1-piperazinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.593098
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1688032
• LogD (pH = 7.4): 0.22488289
• Log P: 2.4362223
• 摩尔折射率: 116.8416 cm^3
• 极化性: 45.09014 Å^3
• 极化表面积: 39.18 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: 5
• 质子供体: 1
• Log P: 3.86
• LOG S: -1.15
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 6