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

• ChemBase编号: 817966
• 分子式: C22H22N2O5
• 平均质量: 394.42048
• 单一同位素质量: 394.15287181
• SMILES: c1(c(c(on1)C)CO)C(=O)N1Cc2c(c(cc(c2)c2ccc(cc2)C)O)OCC1
• Canonical SMILES: OCc1c(C)onc1C(=O)N1CCOc2c(C1)cc(cc2O)c1ccc(cc1)C
• InChI: InChI=1S/C22H22N2O5/c1-13-3-5-15(6-4-13)16-9-17-11-24(7-8-28-21(17)19(26)10-16)22(27)20-18(12-25)14(2)29-23-20/h3-6,9-10,25-26H,7-8,11-12H2,1-2H3
• InChIKey: FWXJFCKZAKVGRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.650652
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7061734
• LogD (pH = 7.4): 2.703789
• Log P: 2.706204
• 摩尔折射率: 109.2305 cm^3
• 极化性: 41.751503 Å^3
• 极化表面积: 96.03 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 2
• Log P: 0.23
• LOG S: -3.58
• 极化表面积: 96.03 Å^2