methyl 3-(cyclobutylmethoxy)-5-(dimethylcarbamoyl)benzoate

• ChemBase编号: 349487
• 分子式: C16H21NO4
• 平均质量: 291.34224
• 单一同位素质量: 291.14705816
• SMILES: c1(C(=O)N(C)C)cc(C(=O)OC)cc(c1)OCC1CCC1
• Canonical SMILES: COC(=O)c1cc(OCC2CCC2)cc(c1)C(=O)N(C)C
• InChI: InChI=1S/C16H21NO4/c1-17(2)15(18)12-7-13(16(19)20-3)9-14(8-12)21-10-11-5-4-6-11/h7-9,11H,4-6,10H2,1-3H3
• InChIKey: RERRNXLXACDYAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(cyclobutylmethoxy)-5-(dimethylcarbamoyl)benzoate
• IUPAC传统名: methyl 3-(cyclobutylmethoxy)-5-(dimethylcarbamoyl)benzoate
• 别名: methyl 3-(cyclobutylmethoxy)-5-[(dimethylamino)carbonyl]benzoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3421898
• LogD (pH = 7.4): 2.3421898
• Log P: 2.3421898
• 摩尔折射率: 79.9613 cm^3
• 极化性: 30.439968 Å^3
• 极化表面积: 55.84 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: 4
• 质子供体: 0
• Log P: 2.69
• LOG S: -3.62
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 6