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

• ChemBase编号: 554077
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)c2noc(c2)CCC)CC1
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C20H24N4O2/c1-3-5-15-12-17(23-26-15)20(25)24-10-8-14(9-11-24)19-21-16-7-4-6-13(2)18(16)22-19/h4,6-7,12,14H,3,5,8-11H2,1-2H3,(H,21,22)
• InChIKey: WRPCLKAZOLFFFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.265123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0252864
• LogD (pH = 7.4): 3.3735101
• Log P: 3.3807328
• 摩尔折射率: 100.4631 cm^3
• 极化性: 38.749046 Å^3
• 极化表面积: 75.02 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: 4
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.54
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4