4-[(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)methyl]-2,6-dimethoxyphenol

• ChemBase编号: 408000
• 分子式: C22H29NO4
• 平均质量: 371.46996
• 单一同位素质量: 371.20965841
• SMILES: N1(Cc2c(OC(C1)CCCC)cccc2)Cc1cc(c(c(c1)OC)O)OC
• Canonical SMILES: CCCCC1CN(Cc2cc(OC)c(c(c2)OC)O)Cc2c(O1)cccc2
• InChI: InChI=1S/C22H29NO4/c1-4-5-9-18-15-23(14-17-8-6-7-10-19(17)27-18)13-16-11-20(25-2)22(24)21(12-16)26-3/h6-8,10-12,18,24H,4-5,9,13-15H2,1-3H3
• InChIKey: DXAMUJKGEKPDTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)methyl]-2,6-dimethoxyphenol
• IUPAC传统名: 4-[(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-2,6-dimethoxyphenol
• 别名: 4-[(2-butyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)methyl]-2,6-dimethoxyphenol

理论计算性质

JChem

• Acid pKa: 9.32767
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.657721
• LogD (pH = 7.4): 4.22988
• Log P: 4.408251
• 摩尔折射率: 106.7596 cm^3
• 极化性: 41.764 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: 4.8
• LOG S: -3.56
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 3