methyl 4-{[cyclohexyl(pyridin-4-ylmethyl)carbamoyl]amino}benzoate

• ChemBase编号: 582165
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: C(=O)(N(Cc1ccncc1)C1CCCCC1)Nc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)N(C1CCCCC1)Cc1ccncc1
• InChI: InChI=1S/C21H25N3O3/c1-27-20(25)17-7-9-18(10-8-17)23-21(26)24(19-5-3-2-4-6-19)15-16-11-13-22-14-12-16/h7-14,19H,2-6,15H2,1H3,(H,23,26)
• InChIKey: IJFCYONTSVTAAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[cyclohexyl(pyridin-4-ylmethyl)carbamoyl]amino}benzoate
• IUPAC传统名: methyl 4-{[cyclohexyl(pyridin-4-ylmethyl)carbamoyl]amino}benzoate
• 别名: methyl 4-({[cyclohexyl(pyridin-4-ylmethyl)amino]carbonyl}amino)benzoate

理论计算性质

JChem

• Acid pKa: 12.601553
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.524723
• LogD (pH = 7.4): 3.632689
• Log P: 3.634311
• 摩尔折射率: 104.8863 cm^3
• 极化性: 39.776104 Å^3
• 极化表面积: 71.53 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: 1
• Log P: 3.05
• LOG S: -3.18
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6