3-[2-(dimethylamino)ethyl]-1-[2-fluoro-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-3-(oxolan-2-ylmethyl)urea

• ChemBase编号: 791590
• 分子式: C17H24FN7O2
• 平均质量: 377.4165632
• 单一同位素质量: 377.19755126
• SMILES: n1(nnnc1)c1cc(NC(=O)N(CC2OCCC2)CCN(C)C)c(cc1)F
• Canonical SMILES: CN(CCN(C(=O)Nc1cc(ccc1F)n1cnnn1)CC1CCCO1)C
• InChI: InChI=1S/C17H24FN7O2/c1-23(2)7-8-24(11-14-4-3-9-27-14)17(26)20-16-10-13(5-6-15(16)18)25-12-19-21-22-25/h5-6,10,12,14H,3-4,7-9,11H2,1-2H3,(H,20,26)
• InChIKey: SPMRZVFJONBKNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.295324
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9109305
• LogD (pH = 7.4): -0.15536997
• Log P: 0.9421226
• 摩尔折射率: 102.8162 cm^3
• 极化性: 37.631256 Å^3
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.02
• LOG S: -3.25
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 7