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

• ChemBase编号: 436573
• 分子式: C16H21FN6O2
• 平均质量: 348.3753432
• 单一同位素质量: 348.17100216
• SMILES: n1(nnnc1)c1cc(NC(=O)N(CCCC2OCCC2)C)c(cc1)F
• Canonical SMILES: O=C(N(CCCC1CCCO1)C)Nc1cc(ccc1F)n1cnnn1
• InChI: InChI=1S/C16H21FN6O2/c1-22(8-2-4-13-5-3-9-25-13)16(24)19-15-10-12(6-7-14(15)17)23-11-18-20-21-23/h6-7,10-11,13H,2-5,8-9H2,1H3,(H,19,24)
• InChIKey: IKGOUGBTRLKYMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.322701
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5007998
• LogD (pH = 7.4): 1.5007511
• Log P: 1.5008005
• 摩尔折射率: 94.3071 cm^3
• 极化性: 34.27316 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.24
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6