2-methoxy-N-[2-methoxy-5-({[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]carbamoyl}amino)phenyl]acetamide

• ChemBase编号: 721904
• 分子式: C17H23N5O5
• 平均质量: 377.39502
• 单一同位素质量: 377.16991886
• SMILES: n1c(onc1C)C(NC(=O)Nc1cc(NC(=O)COC)c(cc1)OC)CC
• Canonical SMILES: COCC(=O)Nc1cc(ccc1OC)NC(=O)NC(c1onc(n1)C)CC
• InChI: InChI=1S/C17H23N5O5/c1-5-12(16-18-10(2)22-27-16)21-17(24)19-11-6-7-14(26-4)13(8-11)20-15(23)9-25-3/h6-8,12H,5,9H2,1-4H3,(H,20,23)(H2,19,21,24)
• InChIKey: JDLOISSXCBLHEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[2-methoxy-5-({[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]carbamoyl}amino)phenyl]acetamide
• IUPAC传统名: 2-methoxy-N-[2-methoxy-5-({[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]carbamoyl}amino)phenyl]acetamide
• 别名: 2-methoxy-N-{2-methoxy-5-[({[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]amino}carbonyl)amino]phenyl}acetamide

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 11.515291
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.4152337
• LogD (pH = 7.4): 1.415202
• Log P: 1.4152342
• 摩尔折射率: 100.472 cm^3
• 极化性: 36.56428 Å^3
• 极化表面积: 127.61 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 7
• 质子供体: 3
• Log P: 0.56
• LOG S: -2.43
• 极化表面积: 127.61 Å^2