2-(dimethyl-1,2-oxazol-4-yl)-1-(4-{5-fluoro-2-[(2-methoxyphenyl)methyl]-1H-1,3-benzodiazol-1-yl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 385477
• 分子式: C27H29FN4O3
• 平均质量: 476.5425632
• 单一同位素质量: 476.22236903
• SMILES: c1(nc2c(n1C1CCN(C(=O)Cc3c(onc3C)C)CC1)ccc(c2)F)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Cc1nc2c(n1C1CCN(CC1)C(=O)Cc1c(C)noc1C)ccc(c2)F
• InChI: InChI=1S/C27H29FN4O3/c1-17-22(18(2)35-30-17)16-27(33)31-12-10-21(11-13-31)32-24-9-8-20(28)15-23(24)29-26(32)14-19-6-4-5-7-25(19)34-3/h4-9,15,21H,10-14,16H2,1-3H3
• InChIKey: OKBHNWXNRNRWGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-1-(4-{5-fluoro-2-[(2-methoxyphenyl)methyl]-1H-1,3-benzodiazol-1-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-1-(4-{5-fluoro-2-[(2-methoxyphenyl)methyl]-1,3-benzodiazol-1-yl}piperidin-1-yl)ethanone
• 别名: 1-{1-[(3,5-dimethyl-4-isoxazolyl)acetyl]-4-piperidinyl}-5-fluoro-2-(2-methoxybenzyl)-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8452797
• LogD (pH = 7.4): 3.2016523
• Log P: 3.2091324
• 摩尔折射率: 131.3348 cm^3
• 极化性: 50.643925 Å^3
• 极化表面积: 73.39 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: 6
• 质子供体: 0
• Log P: 2.57
• LOG S: -6.13
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 5