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

• ChemBase编号: 428757
• 分子式: C21H20N2O4
• 平均质量: 364.3945
• 单一同位素质量: 364.14230713
• SMILES: c1(C(=O)N2Cc3c(c(cc(c3)c3c(C)cccc3)O)OCC2)c(nco1)C
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C(=O)c1ocnc1C)c1ccccc1C
• InChI: InChI=1S/C21H20N2O4/c1-13-5-3-4-6-17(13)15-9-16-11-23(7-8-26-20(16)18(24)10-15)21(25)19-14(2)22-12-27-19/h3-6,9-10,12,24H,7-8,11H2,1-2H3
• InChIKey: SMRSUIGTSPJVJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-1,3-oxazole-5-carbonyl)-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-(4-methyl-1,3-oxazole-5-carbonyl)-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[(4-methyl-1,3-oxazol-5-yl)carbonyl]-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.644228
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.516828
• LogD (pH = 7.4): 2.5144083
• Log P: 2.5168593
• 摩尔折射率: 101.3733 cm^3
• 极化性: 39.284355 Å^3
• 极化表面积: 75.8 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: 5
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.1
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 2