methyl 2-{4-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl}acetate

• ChemBase编号: 850934
• 分子式: C18H22N2O6
• 平均质量: 362.37708
• 单一同位素质量: 362.14778643
• SMILES: N1(C(=O)C(Oc2c1cccc2)CC(=O)OC)CC(=O)N1CCCOCC1
• Canonical SMILES: COC(=O)CC1Oc2ccccc2N(C1=O)CC(=O)N1CCOCCC1
• InChI: InChI=1S/C18H22N2O6/c1-24-17(22)11-15-18(23)20(13-5-2-3-6-14(13)26-15)12-16(21)19-7-4-9-25-10-8-19/h2-3,5-6,15H,4,7-12H2,1H3
• InChIKey: ZHXMMPZQDOPUAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{4-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl}acetate
• IUPAC传统名: methyl 2-{4-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]-3-oxo-2H-1,4-benzoxazin-2-yl}acetate
• 别名: methyl {4-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl}acetate

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): -0.3486215
• LogD (pH = 7.4): -0.3486215
• Log P: -0.3486215
• 摩尔折射率: 90.8795 cm^3
• 极化性: 35.615692 Å^3
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 16.254215
• 质子受体: 5

Provided by Chembridge

• 质子供体: 0
• Log P: 1.27
• LOG S: -2.93
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6