8-[(6-hydroxy-1,4-oxazepan-4-yl)methyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-one

• ChemBase编号: 531246
• 分子式: C18H19NO4
• 平均质量: 313.34776
• 单一同位素质量: 313.13140809
• SMILES: c12c3C(=O)OCc2ccc(c1ccc3)CN1CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)Cc1ccc2c3c1cccc3C(=O)OC2
• InChI: InChI=1S/C18H19NO4/c20-14-9-19(6-7-22-11-14)8-12-4-5-13-10-23-18(21)16-3-1-2-15(12)17(13)16/h1-5,14,20H,6-11H2
• InChIKey: ZSZMSQOGFXNNFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(6-hydroxy-1,4-oxazepan-4-yl)methyl]-3-oxatricyclo[7.3.1.0^5,^1^3]trideca-1(12),5(13),6,8,10-pentaen-2-one
• IUPAC传统名: 8-[(6-hydroxy-1,4-oxazepan-4-yl)methyl]-3-oxatricyclo[7.3.1.0^5,^1^3]trideca-1(12),5(13),6,8,10-pentaen-2-one
• 别名: 6-[(6-hydroxy-1,4-oxazepan-4-yl)methyl]-1H,3H-benzo[de]isochromen-1-one

理论计算性质

JChem

• Acid pKa: 14.097339
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.97584033
• LogD (pH = 7.4): 0.79733884
• Log P: 1.6099882
• 摩尔折射率: 86.6678 cm^3
• 极化性: 34.67442 Å^3
• 极化表面积: 59.0 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: 5
• 质子供体: 1
• Log P: 1.57
• LOG S: -1.82
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 2