2-{1-[(3-ethyl-1,2-oxazol-5-yl)methyl]piperidin-2-yl}-5-fluoro-1H-1,3-benzodiazole

• ChemBase编号: 530814
• 分子式: C18H21FN4O
• 平均质量: 328.3839432
• 单一同位素质量: 328.16993953
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2onc(c2)CC)CCCC1
• Canonical SMILES: CCc1noc(c1)CN1CCCCC1c1[nH]c2c(n1)cc(cc2)F
• InChI: InChI=1S/C18H21FN4O/c1-2-13-10-14(24-22-13)11-23-8-4-3-5-17(23)18-20-15-7-6-12(19)9-16(15)21-18/h6-7,9-10,17H,2-5,8,11H2,1H3,(H,20,21)
• InChIKey: LHXDQYPWYYAUFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-ethyl-1,2-oxazol-5-yl)methyl]piperidin-2-yl}-5-fluoro-1H-1,3-benzodiazole
• IUPAC传统名: 2-{1-[(3-ethyl-1,2-oxazol-5-yl)methyl]piperidin-2-yl}-5-fluoro-1H-1,3-benzodiazole
• 别名: 2-{1-[(3-ethyl-5-isoxazolyl)methyl]-2-piperidinyl}-5-fluoro-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.477257
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.39611
• LogD (pH = 7.4): 3.281871
• Log P: 3.3200173
• 摩尔折射率: 90.0924 cm^3
• 极化性: 35.315586 Å^3
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.76
• LOG S: -2.94
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4