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

• ChemBase编号: 325421
• 分子式: C22H23NO2S
• 平均质量: 365.48852
• 单一同位素质量: 365.14494998
• SMILES: c12c(c(cc(c3sccc3)c1)O)OCCN(C2)Cc1c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)CN1CCOc2c(C1)cc(cc2O)c1cccs1
• InChI: InChI=1S/C22H23NO2S/c1-15-5-6-17(16(2)10-15)13-23-7-8-25-22-19(14-23)11-18(12-20(22)24)21-4-3-9-26-21/h3-6,9-12,24H,7-8,13-14H2,1-2H3
• InChIKey: XMOSNEYFOOMVSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.521393
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6080387
• LogD (pH = 7.4): 5.1756043
• Log P: 5.4575706
• 摩尔折射率: 107.7969 cm^3
• 极化性: 42.522606 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.59
• LOG S: -5.07
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 3