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

• ChemBase编号: 587206
• 分子式: C15H20N6O3
• 平均质量: 332.3577
• 单一同位素质量: 332.15968853
• SMILES: n1(nnnc1C)c1cc(NC(=O)NCC2OCCC2)cc(c1)OC
• Canonical SMILES: COc1cc(NC(=O)NCC2CCCO2)cc(c1)n1nnnc1C
• InChI: InChI=1S/C15H20N6O3/c1-10-18-19-20-21(10)12-6-11(7-14(8-12)23-2)17-15(22)16-9-13-4-3-5-24-13/h6-8,13H,3-5,9H2,1-2H3,(H2,16,17,22)
• InChIKey: GXGXPNPRKRXQDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.944003
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.52249324
• LogD (pH = 7.4): 0.52249235
• Log P: 0.52249354
• 摩尔折射率: 90.5879 cm^3
• 极化性: 33.34774 Å^3
• 极化表面积: 103.19 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: 6
• 质子供体: 2
• Log P: 0.51
• LOG S: -2.06
• 极化表面积: 103.19 Å^2
• 可自由旋转的化学键: 5