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

• ChemBase编号: 763503
• 分子式: C25H27NO4
• 平均质量: 405.48618
• 单一同位素质量: 405.19400835
• SMILES: C1(Oc2c(CN(C1)Cc1cc(OCCO)ccc1)cccc2)c1c(OC)cccc1
• Canonical SMILES: OCCOc1cccc(c1)CN1Cc2ccccc2OC(C1)c1ccccc1OC
• InChI: InChI=1S/C25H27NO4/c1-28-24-12-5-3-10-22(24)25-18-26(17-20-8-2-4-11-23(20)30-25)16-19-7-6-9-21(15-19)29-14-13-27/h2-12,15,25,27H,13-14,16-18H2,1H3
• InChIKey: KZJSRGOQQHBOTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(3-{[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl}phenoxy)ethanol
• 别名: 2-(3-{[2-(2-methoxyphenyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9028323
• LogD (pH = 7.4): 3.6095064
• Log P: 4.088715
• 摩尔折射率: 117.209 cm^3
• 极化性: 45.84777 Å^3
• 极化表面积: 51.16 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: 4.45
• LOG S: -4.41
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 6