2-{4-[(4aR,8aR)-octahydro-2H-1,4-benzoxazin-4-ylmethyl]-2-chlorophenoxy}acetamide

• ChemBase编号: 525263
• 分子式: C17H23ClN2O3
• 平均质量: 338.82912
• 单一同位素质量: 338.13972029
• SMILES: N1([C@H]2[C@H](OCC1)CCCC2)Cc1cc(c(OCC(=O)N)cc1)Cl
• Canonical SMILES: NC(=O)COc1ccc(cc1Cl)CN1CCO[C@H]2[C@H]1CCCC2
• InChI: InChI=1S/C17H23ClN2O3/c18-13-9-12(5-6-15(13)23-11-17(19)21)10-20-7-8-22-16-4-2-1-3-14(16)20/h5-6,9,14,16H,1-4,7-8,10-11H2,(H2,19,21)/t14-,16-/m1/s1
• InChIKey: GSPFDGRVCRTYDG-GDBMZVCRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.392424
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0463803
• LogD (pH = 7.4): 2.1563373
• Log P: 2.2280252
• 摩尔折射率: 88.9334 cm^3
• 极化性: 35.138443 Å^3
• 极化表面积: 64.79 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: 1.81
• LOG S: -3.22
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 5