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

• ChemBase编号: 646408
• 分子式: C26H33N3O4
• 平均质量: 451.55792
• 单一同位素质量: 451.24710655
• SMILES: N1(C(=O)c2cc(OCC=C)ccc2)Cc2c(OCC1)ccc(c2)CN1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)c1cccc(c1)OCC=C
• InChI: InChI=1S/C26H33N3O4/c1-2-15-32-24-5-3-4-22(18-24)26(31)29-13-16-33-25-7-6-21(17-23(25)20-29)19-28-10-8-27(9-11-28)12-14-30/h2-7,17-18,30H,1,8-16,19-20H2
• InChIKey: YWGRBJZOMQQUKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({4-[3-(prop-2-en-1-yloxy)benzoyl]-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-(prop-2-en-1-yloxy)benzoyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)piperazin-1-yl]ethanol
• 别名: 2-[4-({4-[3-(allyloxy)benzoyl]-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.18771218
• LogD (pH = 7.4): 1.5824649
• Log P: 2.3385081
• 摩尔折射率: 130.5476 cm^3
• 极化性: 50.01167 Å^3
• 极化表面积: 65.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.53
• LOG S: -2.42
• 极化表面积: 65.48 Å^2
• 可自由旋转的化学键: 8