2-{4-[(4aR,8aR)-octahydro-2H-1,4-benzoxazin-4-ylmethyl]phenoxy}acetic acid

• ChemBase编号: 612234
• 分子式: C17H23NO4
• 平均质量: 305.36882
• 单一同位素质量: 305.16270822
• SMILES: N1([C@H]2[C@H](OCC1)CCCC2)Cc1ccc(OCC(=O)O)cc1
• Canonical SMILES: OC(=O)COc1ccc(cc1)CN1CCO[C@H]2[C@H]1CCCC2
• InChI: InChI=1S/C17H23NO4/c19-17(20)12-22-14-7-5-13(6-8-14)11-18-9-10-21-16-4-2-1-3-15(16)18/h5-8,15-16H,1-4,9-12H2,(H,19,20)/t15-,16-/m1/s1
• InChIKey: ZVXDTRBPSCAILN-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4aR,8aR)-octahydro-2H-1,4-benzoxazin-4-ylmethyl]phenoxy}acetic acid
• IUPAC传统名: 4-[(4aR,8aR)-octahydro-1,4-benzoxazin-4-ylmethyl]phenoxyacetic acid
• 别名: {4-[(4aR*,8aR*)-octahydro-4H-1,4-benzoxazin-4-ylmethyl]phenoxy}acetic acid

理论计算性质

JChem

• Acid pKa: 3.190918
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.29603764
• LogD (pH = 7.4): -0.4495679
• Log P: -0.29806072
• 摩尔折射率: 82.3064 cm^3
• 极化性: 32.541183 Å^3
• 极化表面积: 59.0 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: 1.85
• LOG S: -5.08
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5