1-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-3-(1-methyl-1H-1,2,3-benzotriazol-5-yl)urea

• ChemBase编号: 392888
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: n1nc2c(n1C)ccc(c2)NC(=O)NCCCc1c(onc1C)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)nnn2C)NCCCc1c(C)noc1C
• InChI: InChI=1S/C16H20N6O2/c1-10-13(11(2)24-20-10)5-4-8-17-16(23)18-12-6-7-15-14(9-12)19-21-22(15)3/h6-7,9H,4-5,8H2,1-3H3,(H2,17,18,23)
• InChIKey: DAEDUYIPNODSLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-3-(1-methyl-1H-1,2,3-benzotriazol-5-yl)urea
• IUPAC传统名: 1-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-3-(1-methyl-1,2,3-benzotriazol-5-yl)urea
• 别名: N-[3-(3,5-dimethylisoxazol-4-yl)propyl]-N'-(1-methyl-1H-1,2,3-benzotriazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 12.987202
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7059209
• LogD (pH = 7.4): 1.7059772
• Log P: 1.705979
• 摩尔折射率: 102.8623 cm^3
• 极化性: 34.344486 Å^3
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.35
• LOG S: -2.75
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 5