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

• ChemBase编号: 313357
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)Cc1ncccn1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)Cc1ncccn1)c1ccccc1C
• InChI: InChI=1S/C21H21N3O2/c1-15-5-2-3-6-18(15)16-11-17-13-24(14-20-22-7-4-8-23-20)9-10-26-21(17)19(25)12-16/h2-8,11-12,25H,9-10,13-14H2,1H3
• InChIKey: RPWQPTDIOPJLBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.645626
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6030598
• LogD (pH = 7.4): 3.675139
• Log P: 3.678628
• 摩尔折射率: 102.0408 cm^3
• 极化性: 40.308884 Å^3
• 极化表面积: 58.48 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: 5
• 质子供体: 1
• Log P: 2.94
• LOG S: -3.24
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 3