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

• ChemBase编号: 464965
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(C(=O)N2CC(c3nc4c([nH]3)cccc4C)CCC2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2C)C
• InChI: InChI=1S/C21H26N4O2/c1-13(2)10-16-11-18(27-24-16)21(26)25-9-5-7-15(12-25)20-22-17-8-4-6-14(3)19(17)23-20/h4,6,8,11,13,15H,5,7,9-10,12H2,1-3H3,(H,22,23)
• InChIKey: IKAVUFDJMTYVCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.237623
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1259022
• LogD (pH = 7.4): 3.4608266
• Log P: 3.4676325
• 摩尔折射率: 104.6519 cm^3
• 极化性: 40.588085 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: 2.26
• LOG S: -3.79
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4