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

• ChemBase编号: 407994
• 分子式: C21H27NO3
• 平均质量: 341.44398
• 单一同位素质量: 341.19909373
• SMILES: N1(Cc2c(c(OC)ccc2)O)Cc2c(OC(C1)CCCC)cccc2
• Canonical SMILES: CCCCC1CN(Cc2c(O1)cccc2)Cc1cccc(c1O)OC
• InChI: InChI=1S/C21H27NO3/c1-3-4-10-18-15-22(13-16-8-5-6-11-19(16)25-18)14-17-9-7-12-20(24-2)21(17)23/h5-9,11-12,18,23H,3-4,10,13-15H2,1-2H3
• InChIKey: ZEYGAZCZRLTUGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.344104
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8491501
• LogD (pH = 7.4): 3.5943744
• Log P: 4.3176465
• 摩尔折射率: 100.2964 cm^3
• 极化性: 39.253468 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.97
• LOG S: -3.33
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 3