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

• ChemBase编号: 342935
• 分子式: C26H28N4O3
• 平均质量: 444.52552
• 单一同位素质量: 444.21614078
• SMILES: c1(n(c2c(n1)cccc2)C1CCN(C(=O)Cc2c(onc2C)C)CC1)COc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)n1c(COc2ccccc2)nc2c1cccc2)Cc1c(C)noc1C
• InChI: InChI=1S/C26H28N4O3/c1-18-22(19(2)33-28-18)16-26(31)29-14-12-20(13-15-29)30-24-11-7-6-10-23(24)27-25(30)17-32-21-8-4-3-5-9-21/h3-11,20H,12-17H2,1-2H3
• InChIKey: JERFTOWMXDVEJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-1-{4-[2-(phenoxymethyl)-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-[2-(phenoxymethyl)-1,3-benzodiazol-1-yl]piperidin-1-yl}ethanone
• 别名: 1-{1-[(3,5-dimethyl-4-isoxazolyl)acetyl]-4-piperidinyl}-2-(phenoxymethyl)-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.861083
• LogD (pH = 7.4): 2.9060585
• Log P: 2.9066656
• 摩尔折射率: 125.8954 cm^3
• 极化性: 49.222828 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: 2.11
• LOG S: -5.86
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 6