2-(1-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}piperidin-3-yl)-4-methyl-1H-1,3-benzodiazole

• ChemBase编号: 592704
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(C(=O)c2c3c(onc3C)nc(c2)C)CCC1
• Canonical SMILES: Cc1nc2onc(c2c(c1)C(=O)N1CCCC(C1)c1[nH]c2c(n1)c(C)ccc2)C
• InChI: InChI=1S/C22H23N5O2/c1-12-6-4-8-17-19(12)25-20(24-17)15-7-5-9-27(11-15)22(28)16-10-13(2)23-21-18(16)14(3)26-29-21/h4,6,8,10,15H,5,7,9,11H2,1-3H3,(H,24,25)
• InChIKey: RLHPHXAYYRBUFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}piperidin-3-yl)-4-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-(1-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}piperidin-3-yl)-4-methyl-1H-1,3-benzodiazole
• 别名: 3,6-dimethyl-4-{[3-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]carbonyl}isoxazolo[5,4-b]pyridine

理论计算性质

JChem

• Acid pKa: 12.237623
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0738142
• LogD (pH = 7.4): 2.4087396
• Log P: 2.4155455
• 摩尔折射率: 109.7128 cm^3
• 极化性: 42.78925 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.93
• LOG S: -4.8
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 2