1-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-(1H-1,2,3,4-tetrazol-5-yl)urea

• ChemBase编号: 687134
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1(nnn[nH]1)NC(=O)NCCC1(CC(OCC1)(C)C)c1ccccc1
• Canonical SMILES: O=C(Nc1nnn[nH]1)NCCC1(CCOC(C1)(C)C)c1ccccc1
• InChI: InChI=1S/C17H24N6O2/c1-16(2)12-17(9-11-25-16,13-6-4-3-5-7-13)8-10-18-15(24)19-14-20-22-23-21-14/h3-7H,8-12H2,1-2H3,(H3,18,19,20,21,22,23,24)
• InChIKey: FYICEMSUTPCIOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-(1H-1,2,3,4-tetrazol-5-yl)urea
• IUPAC传统名: 1-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-(1H-1,2,3,4-tetrazol-5-yl)urea
• 别名: N-[2-(2,2-dimethyl-4-phenyltetrahydro-2H-pyran-4-yl)ethyl]-N'-1H-tetrazol-5-ylurea

理论计算性质

JChem

• Acid pKa: 2.8373907
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.38485113
• LogD (pH = 7.4): 0.3492487
• Log P: 1.9605311
• 摩尔折射率: 97.8269 cm^3
• 极化性: 35.73789 Å^3
• 极化表面积: 104.82 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: 3
• Log P: 1.08
• LOG S: -2.63
• 极化表面积: 104.82 Å^2
• 可自由旋转的化学键: 5