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

• ChemBase编号: 640746
• 分子式: C22H29NO3
• 平均质量: 355.47056
• 单一同位素质量: 355.21474379
• SMILES: N1(Cc2c(OC(C1)CCCC)cccc2)Cc1cc(OCCO)ccc1
• Canonical SMILES: CCCCC1CN(Cc2cccc(c2)OCCO)Cc2c(O1)cccc2
• InChI: InChI=1S/C22H29NO3/c1-2-3-9-21-17-23(16-19-8-4-5-11-22(19)26-21)15-18-7-6-10-20(14-18)25-13-12-24/h4-8,10-11,14,21,24H,2-3,9,12-13,15-17H2,1H3
• InChIKey: UEAFCBXEYJTJOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)methyl]phenoxy}ethan-1-ol
• IUPAC传统名: 2-{3-[(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]phenoxy}ethanol
• 别名: 2-{3-[(2-butyl-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): 1.8866122
• LogD (pH = 7.4): 3.642197
• Log P: 4.290381
• 摩尔折射率: 104.6078 cm^3
• 极化性: 41.111835 Å^3
• 极化表面积: 41.93 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: 4
• 质子供体: 1
• Log P: 4.88
• LOG S: -3.79
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 6