methyl 3-[propyl(pyridin-3-ylmethyl)carbamoyl]propanoate

• ChemBase编号: 670013
• 分子式: C14H20N2O3
• 平均质量: 264.3202
• 单一同位素质量: 264.14739251
• SMILES: C(=O)(N(Cc1cnccc1)CCC)CCC(=O)OC
• Canonical SMILES: CCCN(C(=O)CCC(=O)OC)Cc1cccnc1
• InChI: InChI=1S/C14H20N2O3/c1-3-9-16(11-12-5-4-8-15-10-12)13(17)6-7-14(18)19-2/h4-5,8,10H,3,6-7,9,11H2,1-2H3
• InChIKey: GEXKNJPZHPAADN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[propyl(pyridin-3-ylmethyl)carbamoyl]propanoate
• IUPAC传统名: methyl 3-[propyl(pyridin-3-ylmethyl)carbamoyl]propanoate
• 别名: methyl 4-oxo-4-[propyl(pyridin-3-ylmethyl)amino]butanoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7016769
• LogD (pH = 7.4): 0.772942
• Log P: 0.77395165
• 摩尔折射率: 71.65 cm^3
• 极化性: 27.987284 Å^3
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.17
• LOG S: -0.83
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 8