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

• ChemBase编号: 347184
• 分子式: C28H32N4O3
• 平均质量: 472.57868
• 单一同位素质量: 472.2474409
• SMILES: c1(n(c2c(n1)cccc2)C1CCN(C(=O)Cc2c(onc2C)C)CC1)CCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCc1nc2c(n1C1CCN(CC1)C(=O)Cc1c(C)noc1C)cccc2
• InChI: InChI=1S/C28H32N4O3/c1-19-23(20(2)35-30-19)18-28(33)31-16-14-22(15-17-31)32-25-10-6-5-9-24(25)29-27(32)13-12-21-8-4-7-11-26(21)34-3/h4-11,22H,12-18H2,1-3H3
• InChIKey: OROXCDSSUIEAQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9430847
• LogD (pH = 7.4): 3.4948692
• Log P: 3.5109992
• 摩尔折射率: 135.7194 cm^3
• 极化性: 52.75266 Å^3
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.55
• LOG S: -6.47
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 6