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

• ChemBase编号: 762452
• 分子式: C15H20N6O2
• 平均质量: 316.3583
• 单一同位素质量: 316.16477391
• SMILES: c1(nn(nn1)C)c1cc(NC(=O)NC2CCOCC2)c(cc1)C
• Canonical SMILES: O=C(Nc1cc(ccc1C)c1nnn(n1)C)NC1CCOCC1
• InChI: InChI=1S/C15H20N6O2/c1-10-3-4-11(14-18-20-21(2)19-14)9-13(10)17-15(22)16-12-5-7-23-8-6-12/h3-4,9,12H,5-8H2,1-2H3,(H2,16,17,22)
• InChIKey: WEALFVNPYXIMJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.390624
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8974472
• LogD (pH = 7.4): 1.8974469
• Log P: 1.8974473
• 摩尔折射率: 110.5893 cm^3
• 极化性: 32.561253 Å^3
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.26
• LOG S: -2.58
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 3