3-[3-methoxy-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-1-methyl-1-[2-(oxan-2-yl)ethyl]urea

• ChemBase编号: 820427
• 分子式: C17H24N6O3
• 平均质量: 360.41086
• 单一同位素质量: 360.19098866
• SMILES: n1(nnnc1)c1cc(NC(=O)N(CCC2OCCCC2)C)cc(c1)OC
• Canonical SMILES: COc1cc(NC(=O)N(CCC2CCCCO2)C)cc(c1)n1cnnn1
• InChI: InChI=1S/C17H24N6O3/c1-22(7-6-15-5-3-4-8-26-15)17(24)19-13-9-14(11-16(10-13)25-2)23-12-18-20-21-23/h9-12,15H,3-8H2,1-2H3,(H,19,24)
• InChIKey: IGDZBDQLFHKUAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-methoxy-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-1-methyl-1-[2-(oxan-2-yl)ethyl]urea
• IUPAC传统名: 3-[3-methoxy-5-(1,2,3,4-tetrazol-1-yl)phenyl]-1-methyl-1-[2-(oxan-2-yl)ethyl]urea
• 别名: N'-[3-methoxy-5-(1H-tetrazol-1-yl)phenyl]-N-methyl-N-[2-(tetrahydro-2H-pyran-2-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 12.8314905
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1276332
• LogD (pH = 7.4): 1.1276318
• Log P: 1.1276333
• 摩尔折射率: 100.5103 cm^3
• 极化性: 37.088886 Å^3
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.84
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 6