methyl 2-[7-(1-hydroxy-2-methylpropyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]benzoate

• ChemBase编号: 462515
• 分子式: C22H25NO5
• 平均质量: 383.4376
• 单一同位素质量: 383.17327291
• SMILES: C(=O)(N1Cc2cc(C(C(C)C)O)ccc2OCC1)c1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1C(=O)N1CCOc2c(C1)cc(cc2)C(C(C)C)O
• InChI: InChI=1S/C22H25NO5/c1-14(2)20(24)15-8-9-19-16(12-15)13-23(10-11-28-19)21(25)17-6-4-5-7-18(17)22(26)27-3/h4-9,12,14,20,24H,10-11,13H2,1-3H3
• InChIKey: JYIWSCPKCFSUTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[7-(1-hydroxy-2-methylpropyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]benzoate
• IUPAC传统名: methyl 2-[7-(1-hydroxy-2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]benzoate
• 别名: methyl 2-{[7-(1-hydroxy-2-methylpropyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]carbonyl}benzoate

理论计算性质

JChem

• Acid pKa: 14.228867
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2067125
• LogD (pH = 7.4): 3.2067125
• Log P: 3.2067125
• 摩尔折射率: 106.2922 cm^3
• 极化性: 40.6352 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.49
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 3