7-(2-methylphenyl)-4-(thiophen-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 793879
• 分子式: C21H21NO2S
• 平均质量: 351.46194
• 单一同位素质量: 351.12929992
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)Cc1cscc1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)Cc1ccsc1)c1ccccc1C
• InChI: InChI=1S/C21H21NO2S/c1-15-4-2-3-5-19(15)17-10-18-13-22(12-16-6-9-25-14-16)7-8-24-21(18)20(23)11-17/h2-6,9-11,14,23H,7-8,12-13H2,1H3
• InChIKey: JMNOMRGEPOFRRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methylphenyl)-4-(thiophen-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(2-methylphenyl)-4-(thiophen-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(2-methylphenyl)-4-(3-thienylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.647344
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3589878
• LogD (pH = 7.4): 4.774118
• Log P: 4.947443
• 摩尔折射率: 102.9716 cm^3
• 极化性: 40.746002 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: 3.98
• LOG S: -4.15
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 3