2-{3-[(4aR,8aR)-octahydro-2H-1,4-benzoxazin-4-ylmethyl]phenoxy}ethan-1-ol

• ChemBase编号: 575127
• 分子式: C17H25NO3
• 平均质量: 291.3853
• 单一同位素质量: 291.18344367
• SMILES: N1([C@H]2[C@H](OCC1)CCCC2)Cc1cc(OCCO)ccc1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCO[C@H]2[C@H]1CCCC2
• InChI: InChI=1S/C17H25NO3/c19-9-11-20-15-5-3-4-14(12-15)13-18-8-10-21-17-7-2-1-6-16(17)18/h3-5,12,16-17,19H,1-2,6-11,13H2/t16-,17-/m1/s1
• InChIKey: WAEBWIUUIDXAIK-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(4aR,8aR)-octahydro-2H-1,4-benzoxazin-4-ylmethyl]phenoxy}ethan-1-ol
• IUPAC传统名: 2-{3-[(4aR,8aR)-octahydro-1,4-benzoxazin-4-ylmethyl]phenoxy}ethanol
• 别名: 2-{3-[(4aR*,8aR*)-octahydro-4H-1,4-benzoxazin-4-ylmethyl]phenoxy}ethanol

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.19668016
• LogD (pH = 7.4): 1.8635646
• Log P: 2.262838
• 摩尔折射率: 82.5141 cm^3
• 极化性: 32.63679 Å^3
• 极化表面积: 41.93 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: 4
• 质子供体: 1
• Log P: 1.66
• LOG S: -1.74
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5