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

• ChemBase编号: 838272
• 分子式: C23H25NO4S
• 平均质量: 411.5139
• 单一同位素质量: 411.15042929
• SMILES: c12c(c(cc(c3sccc3)c1)O)OCCN(C2)Cc1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1c(ccc(c1C)OC)CN1CCOc2c(C1)cc(cc2O)c1cccs1
• InChI: InChI=1S/C23H25NO4S/c1-15-20(26-2)7-6-16(22(15)27-3)13-24-8-9-28-23-18(14-24)11-17(12-19(23)25)21-5-4-10-29-21/h4-7,10-12,25H,8-9,13-14H2,1-3H3
• InChIKey: LOSYGNQDLPSKGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.517716
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5715964
• LogD (pH = 7.4): 4.5717463
• Log P: 4.6288066
• 摩尔折射率: 115.6821 cm^3
• 极化性: 45.762085 Å^3
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.15
• LOG S: -4.26
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 3