methyl 3-(cyclobutylmethoxy)-5-(3-hydroxyazetidine-1-carbonyl)benzoate

• ChemBase编号: 824544
• 分子式: C17H21NO5
• 平均质量: 319.35234
• 单一同位素质量: 319.14197278
• SMILES: N1(C(=O)c2cc(C(=O)OC)cc(c2)OCC2CCC2)CC(C1)O
• Canonical SMILES: COC(=O)c1cc(OCC2CCC2)cc(c1)C(=O)N1CC(C1)O
• InChI: InChI=1S/C17H21NO5/c1-22-17(21)13-5-12(16(20)18-8-14(19)9-18)6-15(7-13)23-10-11-3-2-4-11/h5-7,11,14,19H,2-4,8-10H2,1H3
• InChIKey: MKDZCXQLHCYCBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(cyclobutylmethoxy)-5-(3-hydroxyazetidine-1-carbonyl)benzoate
• IUPAC传统名: methyl 3-(cyclobutylmethoxy)-5-(3-hydroxyazetidine-1-carbonyl)benzoate
• 别名: methyl 3-(cyclobutylmethoxy)-5-[(3-hydroxy-1-azetidinyl)carbonyl]benzoate

理论计算性质

JChem

• Acid pKa: 14.754613
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5403299
• LogD (pH = 7.4): 1.5403299
• Log P: 1.54033
• 摩尔折射率: 83.9548 cm^3
• 极化性: 32.210217 Å^3
• 极化表面积: 76.07 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: 5
• 质子供体: 1
• Log P: 1.47
• LOG S: -2.78
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 6