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

• ChemBase编号: 561219
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: C(=O)(N(Cc1cnccc1)CCC)c1cc(C(=O)OC)ccc1
• Canonical SMILES: CCCN(C(=O)c1cccc(c1)C(=O)OC)Cc1cccnc1
• InChI: InChI=1S/C18H20N2O3/c1-3-10-20(13-14-6-5-9-19-12-14)17(21)15-7-4-8-16(11-15)18(22)23-2/h4-9,11-12H,3,10,13H2,1-2H3
• InChIKey: BDSCFZDXTNOUNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[propyl(pyridin-3-ylmethyl)carbamoyl]benzoate
• IUPAC传统名: methyl 3-[propyl(pyridin-3-ylmethyl)carbamoyl]benzoate
• 别名: methyl 3-{[propyl(pyridin-3-ylmethyl)amino]carbonyl}benzoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5885825
• LogD (pH = 7.4): 2.6598368
• Log P: 2.6608462
• 摩尔折射率: 88.6834 cm^3
• 极化性: 33.637707 Å^3
• 极化表面积: 59.5 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: 4
• 质子供体: 0
• Log P: 2.46
• LOG S: -2.28
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 7