4-{3-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-3-oxopropyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase编号: 453985
• 分子式: C17H22N2O5
• 平均质量: 334.36698
• 单一同位素质量: 334.15287181
• SMILES: N1(C(=O)COc2c1cccc2)CCC(=O)N1CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)CCN1C(=O)COc2c1cccc2
• InChI: InChI=1S/C17H22N2O5/c20-10-13-9-18(7-8-23-11-13)16(21)5-6-19-14-3-1-2-4-15(14)24-12-17(19)22/h1-4,13,20H,5-12H2
• InChIKey: YJTBJICGHBKGDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-3-oxopropyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC传统名: 4-{3-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-3-oxopropyl}-2H-1,4-benzoxazin-3-one
• 别名: 4-{3-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-3-oxopropyl}-2H-1,4-benzoxazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 15.357741
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.88073117
• LogD (pH = 7.4): -0.88073105
• Log P: -0.88073105
• 摩尔折射率: 86.2648 cm^3
• 极化性: 33.591766 Å^3
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.25
• LOG S: -3.16
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 4