methyl 3-(cyclobutylmethoxy)-5-[3-(hydroxymethyl)morpholine-4-carbonyl]benzoate

• ChemBase编号: 403372
• 分子式: C19H25NO6
• 平均质量: 363.4049
• 单一同位素质量: 363.16818753
• SMILES: C(=O)(N1C(COCC1)CO)c1cc(C(=O)OC)cc(c1)OCC1CCC1
• Canonical SMILES: OCC1COCCN1C(=O)c1cc(OCC2CCC2)cc(c1)C(=O)OC
• InChI: InChI=1S/C19H25NO6/c1-24-19(23)15-7-14(8-17(9-15)26-11-13-3-2-4-13)18(22)20-5-6-25-12-16(20)10-21/h7-9,13,16,21H,2-6,10-12H2,1H3
• InChIKey: OEHIFHJRGSSLKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(cyclobutylmethoxy)-5-[3-(hydroxymethyl)morpholine-4-carbonyl]benzoate
• IUPAC传统名: methyl 3-(cyclobutylmethoxy)-5-[3-(hydroxymethyl)morpholine-4-carbonyl]benzoate
• 别名: methyl 3-(cyclobutylmethoxy)-5-{[3-(hydroxymethyl)-4-morpholinyl]carbonyl}benzoate

理论计算性质

JChem

• Acid pKa: 15.020106
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4933544
• LogD (pH = 7.4): 1.4933544
• Log P: 1.4933544
• 摩尔折射率: 94.9983 cm^3
• 极化性: 36.602 Å^3
• 极化表面积: 85.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.4
• LOG S: -3.04
• 极化表面积: 85.3 Å^2
• 可自由旋转的化学键: 7