methyl 4-methyl-3-({[2-(pyrrolidin-1-yl)ethyl]carbamoyl}amino)benzoate

• ChemBase编号: 517706
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: C(=O)(Nc1cc(C(=O)OC)ccc1C)NCCN1CCCC1
• Canonical SMILES: COC(=O)c1ccc(c(c1)NC(=O)NCCN1CCCC1)C
• InChI: InChI=1S/C16H23N3O3/c1-12-5-6-13(15(20)22-2)11-14(12)18-16(21)17-7-10-19-8-3-4-9-19/h5-6,11H,3-4,7-10H2,1-2H3,(H2,17,18,21)
• InChIKey: VHEJHZWBBDCQCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-methyl-3-({[2-(pyrrolidin-1-yl)ethyl]carbamoyl}amino)benzoate
• IUPAC传统名: methyl 4-methyl-3-({[2-(pyrrolidin-1-yl)ethyl]carbamoyl}amino)benzoate
• 别名: methyl 4-methyl-3-({[(2-pyrrolidin-1-ylethyl)amino]carbonyl}amino)benzoate

理论计算性质

JChem

• Acid pKa: 13.31892
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.83889973
• LogD (pH = 7.4): 0.91108525
• Log P: 2.042427
• 摩尔折射率: 87.121 cm^3
• 极化性: 32.544323 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 2.75
• LOG S: -3.78
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6