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

• ChemBase编号: 345329
• 分子式: C28H29NO3
• 平均质量: 427.53476
• 单一同位素质量: 427.21474379
• SMILES: C1(=Cc2c(CC1)cccc2)c1cc2CN(Cc3cc(OCCO)ccc3)CCOc2cc1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCOc2c(C1)cc(cc2)C1=Cc2c(CC1)cccc2
• InChI: InChI=1S/C28H29NO3/c30-13-15-31-27-7-3-4-21(16-27)19-29-12-14-32-28-11-10-25(18-26(28)20-29)24-9-8-22-5-1-2-6-23(22)17-24/h1-7,10-11,16-18,30H,8-9,12-15,19-20H2
• InChIKey: LDIPXPPKODWTDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[7-(3,4-dihydronaphthalen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(3-{[7-(3,4-dihydronaphthalen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl}phenoxy)ethanol
• 别名: 2-(3-{[7-(3,4-dihydro-2-naphthalenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]methyl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.334296
• LogD (pH = 7.4): 4.888694
• Log P: 5.1510773
• 摩尔折射率: 129.4388 cm^3
• 极化性: 49.82594 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.6
• LOG S: -5.86
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 6