2-{[7-(hydroxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}benzoic acid

• ChemBase编号: 782417
• 分子式: C18H19NO4
• 平均质量: 313.34776
• 单一同位素质量: 313.13140809
• SMILES: c12CN(Cc3c(C(=O)O)cccc3)CCOc1ccc(c2)CO
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C18H19NO4/c20-12-13-5-6-17-15(9-13)11-19(7-8-23-17)10-14-3-1-2-4-16(14)18(21)22/h1-6,9,20H,7-8,10-12H2,(H,21,22)
• InChIKey: IJFUBNQWGFKMGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[7-(hydroxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}benzoic acid
• IUPAC传统名: 2-{[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl}benzoic acid
• 别名: 2-{[7-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.2243972
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.50641423
• LogD (pH = 7.4): -0.64715326
• Log P: -0.508965
• 摩尔折射率: 87.7796 cm^3
• 极化性: 33.53586 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.64
• LOG S: -2.89
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 4