N-{[3-(3-fluorophenyl)oxolan-3-yl]methyl}-4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)aniline

• ChemBase编号: 778010
• 分子式: C19H20FN5O
• 平均质量: 353.3934032
• 单一同位素质量: 353.16518851
• SMILES: n1(nnnc1C)c1ccc(NCC2(c3cc(F)ccc3)COCC2)cc1
• Canonical SMILES: Fc1cccc(c1)C1(COCC1)CNc1ccc(cc1)n1nnnc1C
• InChI: InChI=1S/C19H20FN5O/c1-14-22-23-24-25(14)18-7-5-17(6-8-18)21-12-19(9-10-26-13-19)15-3-2-4-16(20)11-15/h2-8,11,21H,9-10,12-13H2,1H3
• InChIKey: NDDNBALJGQAOHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(3-fluorophenyl)oxolan-3-yl]methyl}-4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)aniline
• IUPAC传统名: N-{[3-(3-fluorophenyl)oxolan-3-yl]methyl}-4-(5-methyl-1,2,3,4-tetrazol-1-yl)aniline
• 别名: N-{[3-(3-fluorophenyl)tetrahydro-3-furanyl]methyl}-4-(5-methyl-1H-tetrazol-1-yl)aniline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0733433
• LogD (pH = 7.4): 2.3881917
• Log P: 2.3941455
• 摩尔折射率: 100.8754 cm^3
• 极化性: 36.903072 Å^3
• 极化表面积: 64.86 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: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.3
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 5