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

• ChemBase编号: 355301
• 分子式: C18H23NO5
• 平均质量: 333.37892
• 单一同位素质量: 333.15762284
• SMILES: N1(C(=O)c2cc(C(=O)OC)cc(c2)OCC2CCC2)CC(CC1)O
• Canonical SMILES: COC(=O)c1cc(OCC2CCC2)cc(c1)C(=O)N1CCC(C1)O
• InChI: InChI=1S/C18H23NO5/c1-23-18(22)14-7-13(17(21)19-6-5-15(20)10-19)8-16(9-14)24-11-12-3-2-4-12/h7-9,12,15,20H,2-6,10-11H2,1H3
• InChIKey: MKDAJXGPGQIFQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.82688
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6002897
• LogD (pH = 7.4): 1.6002897
• Log P: 1.6002897
• 摩尔折射率: 88.8202 cm^3
• 极化性: 34.04166 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: 1.56
• LOG S: -2.96
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 6