1,3-dimethyl 5-{[6-(hydroxymethyl)-1,4-oxazepane-4-carbonyl]amino}benzene-1,3-dicarboxylate

• ChemBase编号: 725211
• 分子式: C17H22N2O7
• 平均质量: 366.36578
• 单一同位素质量: 366.14270105
• SMILES: C(=O)(N1CC(COCC1)CO)Nc1cc(C(=O)OC)cc(C(=O)OC)c1
• Canonical SMILES: OCC1COCCN(C1)C(=O)Nc1cc(cc(c1)C(=O)OC)C(=O)OC
• InChI: InChI=1S/C17H22N2O7/c1-24-15(21)12-5-13(16(22)25-2)7-14(6-12)18-17(23)19-3-4-26-10-11(8-19)9-20/h5-7,11,20H,3-4,8-10H2,1-2H3,(H,18,23)
• InChIKey: MXWKOVMUHYPOHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl 5-{[6-(hydroxymethyl)-1,4-oxazepane-4-carbonyl]amino}benzene-1,3-dicarboxylate
• IUPAC传统名: 1,3-dimethyl 5-[6-(hydroxymethyl)-1,4-oxazepane-4-carbonylamino]benzene-1,3-dicarboxylate
• 别名: dimethyl 5-({[6-(hydroxymethyl)-1,4-oxazepan-4-yl]carbonyl}amino)isophthalate

理论计算性质

JChem

• Acid pKa: 12.657302
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.47690007
• LogD (pH = 7.4): 0.4768978
• Log P: 0.4769001
• 摩尔折射率: 93.3659 cm^3
• 极化性: 35.13332 Å^3
• 极化表面积: 114.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.77
• LOG S: -2.53
• 极化表面积: 114.4 Å^2
• 可自由旋转的化学键: 6