7-(2-methylphenyl)-4-(1,3-thiazol-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 654833
• 分子式: C19H18N2O2S
• 平均质量: 338.42342
• 单一同位素质量: 338.10889883
• SMILES: c1(N2Cc3c(c(cc(c3)c3c(C)cccc3)O)OCC2)nccs1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)c1nccs1)c1ccccc1C
• InChI: InChI=1S/C19H18N2O2S/c1-13-4-2-3-5-16(13)14-10-15-12-21(19-20-6-9-24-19)7-8-23-18(15)17(22)11-14/h2-6,9-11,22H,7-8,12H2,1H3
• InChIKey: PXEHRQUITZUNPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.644311
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.675019
• LogD (pH = 7.4): 4.6742196
• Log P: 4.6766906
• 摩尔折射率: 96.4334 cm^3
• 极化性: 37.60741 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.2
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 2