methyl 3-(cyclobutylmethoxy)-5-{[(2-methylpyridin-4-yl)methyl]carbamoyl}benzoate

• ChemBase编号: 743673
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: C(=O)(c1cc(C(=O)OC)cc(c1)OCC1CCC1)NCc1cc(ncc1)C
• Canonical SMILES: COC(=O)c1cc(OCC2CCC2)cc(c1)C(=O)NCc1ccnc(c1)C
• InChI: InChI=1S/C21H24N2O4/c1-14-8-16(6-7-22-14)12-23-20(24)17-9-18(21(25)26-2)11-19(10-17)27-13-15-4-3-5-15/h6-11,15H,3-5,12-13H2,1-2H3,(H,23,24)
• InChIKey: VUBPVKPTHVVXIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(cyclobutylmethoxy)-5-{[(2-methylpyridin-4-yl)methyl]carbamoyl}benzoate
• IUPAC传统名: methyl 3-(cyclobutylmethoxy)-5-{[(2-methylpyridin-4-yl)methyl]carbamoyl}benzoate
• 别名: methyl 3-(cyclobutylmethoxy)-5-({[(2-methyl-4-pyridinyl)methyl]amino}carbonyl)benzoate

理论计算性质

JChem

• Acid pKa: 13.813814
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3553784
• LogD (pH = 7.4): 2.7479808
• Log P: 2.7566848
• 摩尔折射率: 102.1118 cm^3
• 极化性: 39.044006 Å^3
• 极化表面积: 77.52 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: 5
• 质子供体: 1
• Log P: 3.24
• LOG S: -3.35
• 极化表面积: 77.52 Å^2
• 可自由旋转的化学键: 8