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

• ChemBase编号: 832685
• 分子式: C27H28N4O3
• 平均质量: 456.53622
• 单一同位素质量: 456.21614078
• SMILES: c1(nc2c(n1C1CCN(C(=O)c3c(noc3C)c3ccccc3)CC1)cccc2)C1OCCC1
• Canonical SMILES: Cc1onc(c1C(=O)N1CCC(CC1)n1c(nc2c1cccc2)C1CCCO1)c1ccccc1
• InChI: InChI=1S/C27H28N4O3/c1-18-24(25(29-34-18)19-8-3-2-4-9-19)27(32)30-15-13-20(14-16-30)31-22-11-6-5-10-21(22)28-26(31)23-12-7-17-33-23/h2-6,8-11,20,23H,7,12-17H2,1H3
• InChIKey: KZZLHGLTQXDJAO-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-(oxolan-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-(oxolan-2-yl)-1,3-benzodiazole
• 别名: 1-{1-[(5-methyl-3-phenyl-4-isoxazolyl)carbonyl]-4-piperidinyl}-2-(tetrahydro-2-furanyl)-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7152712
• LogD (pH = 7.4): 3.7544098
• Log P: 3.7549343
• 摩尔折射率: 129.7943 cm^3
• 极化性: 51.59216 Å^3
• 极化表面积: 73.39 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: 2.85
• LOG S: -6.07
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 4