2-(3-fluorophenyl)-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1,3-benzoxazole-5-carboxamide

• ChemBase编号: 857651
• 分子式: C18H15FN6O2S
• 平均质量: 398.4141032
• 单一同位素质量: 398.09612297
• SMILES: c1(n(nnn1)C)SCCNC(=O)c1cc2nc(oc2cc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1oc2c(n1)cc(cc2)C(=O)NCCSc1nnnn1C
• InChI: InChI=1S/C18H15FN6O2S/c1-25-18(22-23-24-25)28-8-7-20-16(26)11-5-6-15-14(10-11)21-17(27-15)12-3-2-4-13(19)9-12/h2-6,9-10H,7-8H2,1H3,(H,20,26)
• InChIKey: KSDDWEAGRFXVTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1,3-benzoxazole-5-carboxamide
• IUPAC传统名: 2-(3-fluorophenyl)-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1,3-benzoxazole-5-carboxamide
• 别名: 2-(3-fluorophenyl)-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-1,3-benzoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.486959
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.795622
• LogD (pH = 7.4): 2.7956223
• Log P: 2.7956223
• 摩尔折射率: 126.0172 cm^3
• 极化性: 39.811604 Å^3
• 极化表面积: 98.73 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: 7
• 质子供体: 1
• Log P: 3.22
• LOG S: -6.03
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 6