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

• ChemBase编号: 678729
• 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)Cc1sccc1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)Cc1cccs1)c1ccccc1C
• InChI: InChI=1S/C21H21NO2S/c1-15-5-2-3-7-19(15)16-11-17-13-22(14-18-6-4-10-25-18)8-9-24-21(17)20(23)12-16/h2-7,10-12,23H,8-9,13-14H2,1H3
• InChIKey: AWRBMAOKGHFVIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.648566
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2658353
• LogD (pH = 7.4): 4.815927
• Log P: 5.079882
• 摩尔折射率: 102.7557 cm^3
• 极化性: 40.748734 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: 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