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

• ChemBase编号: 646854
• 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)C1CN(C(=O)c2noc(c2)C(C)C)CCC1
• Canonical SMILES: O=C(c1noc(c1)C(C)C)N1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C20H24N4O2/c1-12(2)17-10-16(23-26-17)20(25)24-9-5-7-14(11-24)19-21-15-8-4-6-13(3)18(15)22-19/h4,6,8,10,12,14H,5,7,9,11H2,1-3H3,(H,21,22)
• InChIKey: MTBDEWQQJYPRKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-{1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]piperidin-3-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-[1-(5-isopropyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]-4-methyl-1H-1,3-benzodiazole
• 别名: 2-{1-[(5-isopropyl-3-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): 3.115315
• LogD (pH = 7.4): 3.4502387
• Log P: 3.4570444
• 摩尔折射率: 100.1797 cm^3
• 极化性: 38.748592 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.42
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3