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

• ChemBase编号: 394490
• 分子式: C16H23N7O2
• 平均质量: 345.39952
• 单一同位素质量: 345.19132301
• SMILES: n1(nnnc1)c1c(NC(=O)NCC2(N(C)C)CCOCC2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1n1cnnn1)NCC1(CCOCC1)N(C)C
• InChI: InChI=1S/C16H23N7O2/c1-22(2)16(7-9-25-10-8-16)11-17-15(24)19-13-5-3-4-6-14(13)23-12-18-20-21-23/h3-6,12H,7-11H2,1-2H3,(H2,17,19,24)
• InChIKey: QQZWEEQDUYPFGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.439262
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.207858
• LogD (pH = 7.4): -1.6661932
• Log P: 0.042110387
• 摩尔折射率: 97.8135 cm^3
• 极化性: 36.082058 Å^3
• 极化表面积: 97.2 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: 0.27
• LOG S: -3.26
• 极化表面积: 97.2 Å^2
• 可自由旋转的化学键: 5