3-methyl-4-[({2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}carbamoyl)amino]-N-propylbenzamide

• ChemBase编号: 765167
• 分子式: C17H23N5O4
• 平均质量: 361.39562
• 单一同位素质量: 361.17500424
• SMILES: c1(nonc1C)OCCNC(=O)Nc1c(cc(C(=O)NCCC)cc1)C
• Canonical SMILES: CCCNC(=O)c1ccc(c(c1)C)NC(=O)NCCOc1nonc1C
• InChI: InChI=1S/C17H23N5O4/c1-4-7-18-15(23)13-5-6-14(11(2)10-13)20-17(24)19-8-9-25-16-12(3)21-26-22-16/h5-6,10H,4,7-9H2,1-3H3,(H,18,23)(H2,19,20,24)
• InChIKey: UJIPZLLBEOUIET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.090023
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.526877
• LogD (pH = 7.4): 1.5268766
• Log P: 1.5268774
• 摩尔折射率: 98.6111 cm^3
• 极化性: 35.564335 Å^3
• 极化表面积: 118.38 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: 3
• Log P: 2.09
• LOG S: -3.62
• 极化表面积: 118.38 Å^2
• 可自由旋转的化学键: 8