3-[(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)methyl]phenol

• ChemBase编号: 502735
• 分子式: C19H23NO3
• 平均质量: 313.39082
• 单一同位素质量: 313.1677936
• SMILES: N1(Cc2c(OC(C1)CC)ccc(c2)OC)Cc1cc(O)ccc1
• Canonical SMILES: CCC1CN(Cc2cccc(c2)O)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C19H23NO3/c1-3-17-13-20(11-14-5-4-6-16(21)9-14)12-15-10-18(22-2)7-8-19(15)23-17/h4-10,17,21H,3,11-13H2,1-2H3
• InChIKey: NCNHSJCWESDIPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)methyl]phenol
• IUPAC传统名: 3-[(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]phenol
• 别名: 3-[(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)methyl]phenol

理论计算性质

JChem

• Acid pKa: 9.421259
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9522554
• LogD (pH = 7.4): 3.5116394
• Log P: 3.7877803
• 摩尔折射率: 91.0944 cm^3
• 极化性: 35.562805 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.2
• LOG S: -2.8
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 2