2-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-[4-(hydroxymethyl)phenyl]acetic acid

• ChemBase编号: 767402
• 分子式: C18H18ClNO4
• 平均质量: 347.79282
• 单一同位素质量: 347.09243574
• SMILES: N1(Cc2c(OCC1)ccc(c2)Cl)C(C(=O)O)c1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)C(N1CCOc2c(C1)cc(Cl)cc2)C(=O)O
• InChI: InChI=1S/C18H18ClNO4/c19-15-5-6-16-14(9-15)10-20(7-8-24-16)17(18(22)23)13-3-1-12(11-21)2-4-13/h1-6,9,17,21H,7-8,10-11H2,(H,22,23)
• InChIKey: JEUYUCGPQXCONF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-[4-(hydroxymethyl)phenyl]acetic acid
• IUPAC传统名: (7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)[4-(hydroxymethyl)phenyl]acetic acid
• 别名: (7-chloro-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)[4-(hydroxymethyl)phenyl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.1706921
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.15555215
• LogD (pH = 7.4): -0.08659846
• Log P: 0.15962061
• 摩尔折射率: 91.1581 cm^3
• 极化性: 35.447884 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: 2.7
• LOG S: -6.11
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 4