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

• ChemBase编号: 329795
• 分子式: C21H35N3O2
• 平均质量: 361.5215
• 单一同位素质量: 361.27292738
• SMILES: c12c(OCCN(C1)CCC(C)C)ccc(c2)CN1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)CCC(C)C
• InChI: InChI=1S/C21H35N3O2/c1-18(2)5-6-23-12-14-26-21-4-3-19(15-20(21)17-23)16-24-9-7-22(8-10-24)11-13-25/h3-4,15,18,25H,5-14,16-17H2,1-2H3
• InChIKey: CNAPYGFTJJUOSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-(3-methylbutyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperazin-1-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[4-(3-methylbutyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl}piperazin-1-yl)ethanol
• 别名: 2-(4-{[4-(3-methylbutyl)-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): -3.0956721
• LogD (pH = 7.4): 0.3947849
• Log P: 2.2947788
• 摩尔折射率: 108.4022 cm^3
• 极化性: 42.373257 Å^3
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.4
• LOG S: -0.7
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 6