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

• ChemBase编号: 579441
• 分子式: C22H22N2O2
• 平均质量: 346.42228
• 单一同位素质量: 346.16812795
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)Cc1ccncc1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)Cc1ccncc1)c1ccccc1C
• InChI: InChI=1S/C22H22N2O2/c1-16-4-2-3-5-20(16)18-12-19-15-24(14-17-6-8-23-9-7-17)10-11-26-22(19)21(25)13-18/h2-9,12-13,25H,10-11,14-15H2,1H3
• InChIKey: CGSZBTOTOXIEDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.6466875
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5589938
• LogD (pH = 7.4): 3.8335383
• Log P: 3.9493284
• 摩尔折射率: 103.7089 cm^3
• 极化性: 41.228954 Å^3
• 极化表面积: 45.59 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: 4
• 质子供体: 1
• Log P: 2.81
• LOG S: -1.82
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3