2-[2-({[3-(dimethyl-1,2-oxazol-4-yl)propyl]carbamoyl}amino)phenyl]-N,N-dimethylacetamide

• ChemBase编号: 735206
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n1oc(c(c1C)CCCNC(=O)Nc1c(CC(=O)N(C)C)cccc1)C
• Canonical SMILES: O=C(Nc1ccccc1CC(=O)N(C)C)NCCCc1c(C)noc1C
• InChI: InChI=1S/C19H26N4O3/c1-13-16(14(2)26-22-13)9-7-11-20-19(25)21-17-10-6-5-8-15(17)12-18(24)23(3)4/h5-6,8,10H,7,9,11-12H2,1-4H3,(H2,20,21,25)
• InChIKey: NTCGQPKXLSWRNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({[3-(dimethyl-1,2-oxazol-4-yl)propyl]carbamoyl}amino)phenyl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[2-({[3-(dimethyl-1,2-oxazol-4-yl)propyl]carbamoyl}amino)phenyl]-N,N-dimethylacetamide
• 别名: 2-{2-[({[3-(3,5-dimethylisoxazol-4-yl)propyl]amino}carbonyl)amino]phenyl}-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 13.189376
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5323702
• LogD (pH = 7.4): 1.532423
• Log P: 1.5324244
• 摩尔折射率: 102.5694 cm^3
• 极化性: 37.721447 Å^3
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.26
• LOG S: -2.89
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 7