2-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-(6-methoxypyridin-3-yl)acetic acid

• ChemBase编号: 577623
• 分子式: C17H17ClN2O4
• 平均质量: 348.78088
• 单一同位素质量: 348.08768471
• SMILES: N1(Cc2c(OCC1)ccc(c2)Cl)C(C(=O)O)c1cnc(cc1)OC
• Canonical SMILES: COc1ccc(cn1)C(N1CCOc2c(C1)cc(Cl)cc2)C(=O)O
• InChI: InChI=1S/C17H17ClN2O4/c1-23-15-5-2-11(9-19-15)16(17(21)22)20-6-7-24-14-4-3-13(18)8-12(14)10-20/h2-5,8-9,16H,6-7,10H2,1H3,(H,21,22)
• InChIKey: OBVHQDFAQSGXBN-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-(6-methoxypyridin-3-yl)acetic acid
• IUPAC传统名: (7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)(6-methoxypyridin-3-yl)acetic acid
• 别名: (7-chloro-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)(6-methoxypyridin-3-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 0.30704093
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.19531927
• LogD (pH = 7.4): -0.37627703
• Log P: 0.21960793
• 摩尔折射率: 88.962 cm^3
• 极化性: 34.644695 Å^3
• 极化表面积: 71.89 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: 6
• 质子供体: 1
• Log P: 2.99
• LOG S: -6.37
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 4