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

• ChemBase编号: 597623
• 分子式: C20H25NO4
• 平均质量: 343.4168
• 单一同位素质量: 343.17835829
• SMILES: N1(Cc2c(ccc(c2)OC)O)Cc2c(OC(C1)CC)ccc(c2)OC
• Canonical SMILES: COc1ccc(c(c1)CN1CC(CC)Oc2c(C1)cc(OC)cc2)O
• InChI: InChI=1S/C20H25NO4/c1-4-16-13-21(11-14-9-17(23-2)5-7-19(14)22)12-15-10-18(24-3)6-8-20(15)25-16/h5-10,16,22H,4,11-13H2,1-3H3
• InChIKey: RBOBPPHKAUSCJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.218107
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1295177
• LogD (pH = 7.4): 2.8806489
• Log P: 3.324674
• 摩尔折射率: 97.5576 cm^3
• 极化性: 38.074554 Å^3
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.25
• LOG S: -2.23
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 2