methyl 3-(cyclobutylmethoxy)-5-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoyl]benzoate

• ChemBase编号: 662130
• 分子式: C19H24N2O5
• 平均质量: 360.40426
• 单一同位素质量: 360.16852188
• SMILES: C1(=O)N(CCC1NC(=O)c1cc(C(=O)OC)cc(c1)OCC1CCC1)C
• Canonical SMILES: COC(=O)c1cc(OCC2CCC2)cc(c1)C(=O)NC1CCN(C1=O)C
• InChI: InChI=1S/C19H24N2O5/c1-21-7-6-16(18(21)23)20-17(22)13-8-14(19(24)25-2)10-15(9-13)26-11-12-4-3-5-12/h8-10,12,16H,3-7,11H2,1-2H3,(H,20,22)
• InChIKey: CJICPHWDIXICRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(cyclobutylmethoxy)-5-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoyl]benzoate
• IUPAC传统名: methyl 3-(cyclobutylmethoxy)-5-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoyl]benzoate
• 别名: methyl 3-(cyclobutylmethoxy)-5-{[(1-methyl-2-oxo-3-pyrrolidinyl)amino]carbonyl}benzoate

理论计算性质

JChem

• Acid pKa: 13.9155445
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3372977
• LogD (pH = 7.4): 1.3372976
• Log P: 1.3372977
• 摩尔折射率: 95.4065 cm^3
• 极化性: 36.48658 Å^3
• 极化表面积: 84.94 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: 5
• 质子供体: 1
• Log P: 1.43
• LOG S: -3.05
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 7