N-[(4-fluorophenyl)methyl]-2-hydroxy-N-(oxolan-2-ylmethyl)-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase编号: 495330
• 分子式: C20H20FN5O3
• 平均质量: 397.4029032
• 单一同位素质量: 397.15501775
• SMILES: c1(C(=O)N(Cc2ccc(F)cc2)CC2OCCC2)c(cc(n2nnnc2)cc1)O
• Canonical SMILES: Fc1ccc(cc1)CN(C(=O)c1ccc(cc1O)n1cnnn1)CC1CCCO1
• InChI: InChI=1S/C20H20FN5O3/c21-15-5-3-14(4-6-15)11-25(12-17-2-1-9-29-17)20(28)18-8-7-16(10-19(18)27)26-13-22-23-24-26/h3-8,10,13,17,27H,1-2,9,11-12H2
• InChIKey: YZYOQVPCWJXRKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-2-hydroxy-N-(oxolan-2-ylmethyl)-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-2-hydroxy-N-(oxolan-2-ylmethyl)-4-(1,2,3,4-tetrazol-1-yl)benzamide
• 别名: N-(4-fluorobenzyl)-2-hydroxy-N-(tetrahydrofuran-2-ylmethyl)-4-(1H-tetrazol-1-yl)benzamide

理论计算性质

Provided by Chembridge

• Log P: 3.09
• LOG S: -4.16
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1

JChem

• 摩尔折射率: 106.9293 cm^3
• 极化性: 39.426807 Å^3
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9394834
• LogD (pH = 7.4): 2.843283
• Log P: 2.9408612
• Acid pKa: 7.9946904