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

• ChemBase编号: 635110
• 分子式: C22H23NO3S
• 平均质量: 381.48792
• 单一同位素质量: 381.1398646
• SMILES: c12c(c(cc(c3sccc3)c1)O)OCCN(C2)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCOc2c(C1)cc(cc2O)c1cccs1
• InChI: InChI=1S/C22H23NO3S/c1-15-10-16(5-6-20(15)25-2)13-23-7-8-26-22-18(14-23)11-17(12-19(22)24)21-4-3-9-27-21/h3-6,9-12,24H,7-8,13-14H2,1-2H3
• InChIKey: AMPMFSHTIKULBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.518637
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3646247
• LogD (pH = 7.4): 4.6615
• Log P: 4.7864776
• 摩尔折射率: 109.2189 cm^3
• 极化性: 43.25393 Å^3
• 极化表面积: 41.93 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: 4
• 质子供体: 1
• Log P: 5.06
• LOG S: -4.79
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 3