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

• ChemBase编号: 394142
• 分子式: C20H25NO4
• 平均质量: 343.4168
• 单一同位素质量: 343.17835829
• SMILES: N1(Cc2c(OC(C1)CC)ccc(c2)OC)Cc1cc(c(cc1)OC)O
• Canonical SMILES: CCC1CN(Cc2ccc(c(c2)O)OC)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C20H25NO4/c1-4-16-13-21(11-14-5-7-20(24-3)18(22)9-14)12-15-10-17(23-2)6-8-19(15)25-16/h5-10,16,22H,4,11-13H2,1-3H3
• InChIKey: KDBIAWFLGHOGBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.852674
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0947316
• LogD (pH = 7.4): 3.474994
• Log P: 3.630109
• 摩尔折射率: 97.5576 cm^3
• 极化性: 38.07675 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: 4.05
• LOG S: -2.69
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 2