1-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-2-(pyridin-2-yl)-1H-1,3-benzodiazole

• ChemBase编号: 824387
• 分子式: C28H25N5O2
• 平均质量: 463.5304
• 单一同位素质量: 463.20082507
• SMILES: c1(nc2c(n1C1CCN(C(=O)c3c(noc3C)c3ccccc3)CC1)cccc2)c1ncccc1
• Canonical SMILES: Cc1onc(c1C(=O)N1CCC(CC1)n1c(nc2c1cccc2)c1ccccn1)c1ccccc1
• InChI: InChI=1S/C28H25N5O2/c1-19-25(26(31-35-19)20-9-3-2-4-10-20)28(34)32-17-14-21(15-18-32)33-24-13-6-5-11-22(24)30-27(33)23-12-7-8-16-29-23/h2-13,16,21H,14-15,17-18H2,1H3
• InChIKey: SKQQENXHUNTIQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-2-(pyridin-2-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 1-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-2-(pyridin-2-yl)-1,3-benzodiazole
• 别名: 1-{1-[(5-methyl-3-phenyl-4-isoxazolyl)carbonyl]-4-piperidinyl}-2-(2-pyridinyl)-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.381022
• LogD (pH = 7.4): 4.3811836
• Log P: 4.3811855
• 摩尔折射率: 144.1866 cm^3
• 极化性: 53.681995 Å^3
• 极化表面积: 77.05 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: 6
• 质子供体: 0
• Log P: 3.8
• LOG S: -6.7
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4