7-(2-methylphenyl)-4-(1,3-thiazole-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 548086
• 分子式: C20H18N2O3S
• 平均质量: 366.43352
• 单一同位素质量: 366.10381345
• SMILES: c1(C(=O)N2Cc3c(c(cc(c3)c3c(C)cccc3)O)OCC2)ncsc1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C(=O)c1cscn1)c1ccccc1C
• InChI: InChI=1S/C20H18N2O3S/c1-13-4-2-3-5-16(13)14-8-15-10-22(20(24)17-11-26-12-21-17)6-7-25-19(15)18(23)9-14/h2-5,8-9,11-12,23H,6-7,10H2,1H3
• InChIKey: SGPDVRWAAMYDFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.644229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5682082
• LogD (pH = 7.4): 3.5657887
• Log P: 3.5682397
• 摩尔折射率: 101.0313 cm^3
• 极化性: 39.319233 Å^3
• 极化表面积: 62.66 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: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.79
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 2