4-[(4-methoxy-2,3-dimethylphenyl)methyl]-7-(pyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 673358
• 分子式: C24H26N2O3
• 平均质量: 390.47484
• 单一同位素质量: 390.1943427
• SMILES: c12c(c(cc(c1)c1ncccc1)O)OCCN(C2)Cc1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCOc2c(C1)cc(cc2O)c1ccccn1
• InChI: InChI=1S/C24H26N2O3/c1-16-17(2)23(28-3)8-7-18(16)14-26-10-11-29-24-20(15-26)12-19(13-22(24)27)21-6-4-5-9-25-21/h4-9,12-13,27H,10-11,14-15H2,1-3H3
• InChIKey: MUWVWKZETHUHHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methoxy-2,3-dimethylphenyl)methyl]-7-(pyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-[(4-methoxy-2,3-dimethylphenyl)methyl]-7-(pyridin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-(4-methoxy-2,3-dimethylbenzyl)-7-(2-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.458512
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9193711
• LogD (pH = 7.4): 4.4550247
• Log P: 4.690929
• 摩尔折射率: 114.8413 cm^3
• 极化性: 45.489445 Å^3
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.44
• LOG S: -4.41
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 3