3-{[7-methyl-2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}phenol

• ChemBase编号: 726823
• 分子式: C21H21NO2S
• 平均质量: 351.46194
• 单一同位素质量: 351.12929992
• SMILES: N1(Cc2c(OC(c3cscc3)C1)ccc(c2)C)Cc1cc(O)ccc1
• Canonical SMILES: Cc1ccc2c(c1)CN(Cc1cccc(c1)O)CC(O2)c1ccsc1
• InChI: InChI=1S/C21H21NO2S/c1-15-5-6-20-18(9-15)12-22(11-16-3-2-4-19(23)10-16)13-21(24-20)17-7-8-25-14-17/h2-10,14,21,23H,11-13H2,1H3
• InChIKey: ONKXAGIJFUJGMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.422981
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1281557
• LogD (pH = 7.4): 4.7454433
• Log P: 4.9559326
• 摩尔折射率: 102.1182 cm^3
• 极化性: 39.36608 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: 4.96
• LOG S: -4.91
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 3