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

• ChemBase编号: 659959
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: n1(nnnc1)c1ccc(NC(=O)N(CC2OCCCC2)CC)cc1
• Canonical SMILES: CCN(C(=O)Nc1ccc(cc1)n1cnnn1)CC1CCCCO1
• InChI: InChI=1S/C16H22N6O2/c1-2-21(11-15-5-3-4-10-24-15)16(23)18-13-6-8-14(9-7-13)22-12-17-19-20-22/h6-9,12,15H,2-5,10-11H2,1H3,(H,18,23)
• InChIKey: OCGVDJWBPJMJJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.370106
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5821527
• LogD (pH = 7.4): 1.5821527
• Log P: 1.5821527
• 摩尔折射率: 93.9303 cm^3
• 极化性: 34.54781 Å^3
• 极化表面积: 85.17 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: 1
• Log P: 0.95
• LOG S: -2.42
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5