6-[(4aR,8aR)-octahydro-2H-1,4-benzoxazin-4-ylmethyl]naphthalen-2-ol

• ChemBase编号: 493910
• 分子式: C19H23NO2
• 平均质量: 297.39142
• 单一同位素质量: 297.17287898
• SMILES: N1([C@H]2[C@H](OCC1)CCCC2)Cc1cc2c(cc(cc2)O)cc1
• Canonical SMILES: Oc1ccc2c(c1)ccc(c2)CN1CCO[C@H]2[C@H]1CCCC2
• InChI: InChI=1S/C19H23NO2/c21-17-8-7-15-11-14(5-6-16(15)12-17)13-20-9-10-22-19-4-2-1-3-18(19)20/h5-8,11-12,18-19,21H,1-4,9-10,13H2/t18-,19-/m1/s1
• InChIKey: MJKRYMWTFYUPPR-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(4aR,8aR)-octahydro-2H-1,4-benzoxazin-4-ylmethyl]naphthalen-2-ol
• IUPAC传统名: 6-[(4aR,8aR)-octahydro-1,4-benzoxazin-4-ylmethyl]naphthalen-2-ol
• 别名: 6-[(4aR*,8aR*)-octahydro-4H-1,4-benzoxazin-4-ylmethyl]-2-naphthol

理论计算性质

JChem

• Acid pKa: 9.791105
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2705487
• LogD (pH = 7.4): 3.0386279
• Log P: 3.6823618
• 摩尔折射率: 88.1897 cm^3
• 极化性: 35.815224 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.22
• LOG S: -2.53
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 2