1-{4-[(2,5-dimethoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-3-methylbutan-1-ol

• ChemBase编号: 480378
• 分子式: C23H31NO4
• 平均质量: 385.49654
• 单一同位素质量: 385.22530848
• SMILES: c12cc(C(CC(C)C)O)ccc2OCCN(Cc2c(ccc(c2)OC)OC)C1
• Canonical SMILES: COc1ccc(cc1CN1CCOc2c(C1)cc(cc2)C(CC(C)C)O)OC
• InChI: InChI=1S/C23H31NO4/c1-16(2)11-21(25)17-5-7-23-18(12-17)14-24(9-10-28-23)15-19-13-20(26-3)6-8-22(19)27-4/h5-8,12-13,16,21,25H,9-11,14-15H2,1-4H3
• InChIKey: JJHYQFUEZZANAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2,5-dimethoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-3-methylbutan-1-ol
• IUPAC传统名: 1-{4-[(2,5-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}-3-methylbutan-1-ol
• 别名: 1-[4-(2,5-dimethoxybenzyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-3-methyl-1-butanol

理论计算性质

JChem

• Acid pKa: 14.459427
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.661772
• LogD (pH = 7.4): 3.8168213
• Log P: 3.8979123
• 摩尔折射率: 111.5422 cm^3
• 极化性: 43.61152 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: 4.46
• LOG S: -3.69
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 4