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

• ChemBase编号: 516536
• 分子式: C21H21NO2S
• 平均质量: 351.46194
• 单一同位素质量: 351.12929992
• SMILES: c12c(c(cc(c3sccc3)c1)O)OCCN(C2)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CN1CCOc2c(C1)cc(cc2O)c1cccs1
• InChI: InChI=1S/C21H21NO2S/c1-15-4-6-16(7-5-15)13-22-8-9-24-21-18(14-22)11-17(12-19(21)23)20-3-2-10-25-20/h2-7,10-12,23H,8-9,13-14H2,1H3
• InChIKey: NRYUIMWABJWGMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.51949
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3393319
• LogD (pH = 7.4): 4.7642817
• Log P: 4.944149
• 摩尔折射率: 102.7557 cm^3
• 极化性: 40.756256 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.14
• LOG S: -4.78
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 3