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

• ChemBase编号: 531536
• 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)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)CN1CC(Oc2c(C1)cc(C)cc2)c1ccsc1
• InChI: InChI=1S/C21H21NO2S/c1-15-2-7-20-18(10-15)12-22(11-16-3-5-19(23)6-4-16)13-21(24-20)17-8-9-25-14-17/h2-10,14,21,23H,11-13H2,1H3
• InChIKey: DIZGKRYZBDDZPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[7-methyl-2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}phenol
• IUPAC传统名: 4-{[7-methyl-2-(thiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl}phenol
• 别名: 4-{[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: 9.497598
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8821332
• LogD (pH = 7.4): 4.589861
• Log P: 4.9405975
• 摩尔折射率: 102.1182 cm^3
• 极化性: 39.36605 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: -4.95
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 3