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

• ChemBase编号: 794834
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c1(ncnn1C)C(NC(=O)c1cc(C(=O)OC)cc(c1)OCC1CCC1)C
• Canonical SMILES: COC(=O)c1cc(OCC2CCC2)cc(c1)C(=O)NC(c1ncnn1C)C
• InChI: InChI=1S/C19H24N4O4/c1-12(17-20-11-21-23(17)2)22-18(24)14-7-15(19(25)26-3)9-16(8-14)27-10-13-5-4-6-13/h7-9,11-13H,4-6,10H2,1-3H3,(H,22,24)
• InChIKey: MRKZHZUGXCDXBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.811605
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2262163
• LogD (pH = 7.4): 2.2262573
• Log P: 2.226258
• 摩尔折射率: 111.5756 cm^3
• 极化性: 37.75813 Å^3
• 极化表面积: 95.34 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: 6
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.49
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 8