methyl 3-(cyclobutylmethoxy)-5-{[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl}benzoate

• ChemBase编号: 586976
• 分子式: C19H22N2O4S
• 平均质量: 374.45398
• 单一同位素质量: 374.13002819
• SMILES: n1c(csc1C)CNC(=O)c1cc(C(=O)OC)cc(c1)OCC1CCC1
• Canonical SMILES: COC(=O)c1cc(OCC2CCC2)cc(c1)C(=O)NCc1csc(n1)C
• InChI: InChI=1S/C19H22N2O4S/c1-12-21-16(11-26-12)9-20-18(22)14-6-15(19(23)24-2)8-17(7-14)25-10-13-4-3-5-13/h6-8,11,13H,3-5,9-10H2,1-2H3,(H,20,22)
• InChIKey: IXSDNPQXGDFESX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(cyclobutylmethoxy)-5-{[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl}benzoate
• IUPAC传统名: methyl 3-(cyclobutylmethoxy)-5-{[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl}benzoate
• 别名: methyl 3-(cyclobutylmethoxy)-5-({[(2-methyl-1,3-thiazol-4-yl)methyl]amino}carbonyl)benzoate

理论计算性质

JChem

• Acid pKa: 13.656553
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7053225
• LogD (pH = 7.4): 2.7063036
• Log P: 2.7063162
• 摩尔折射率: 98.8041 cm^3
• 极化性: 37.761677 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: 3.15
• LOG S: -4.62
• 极化表面积: 77.52 Å^2
• 可自由旋转的化学键: 8