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

• ChemBase编号: 328218
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(C(=O)N2CC(c3nc4c([nH]3)cccc4C)CCC2)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C19H22N4O2/c1-3-15-17(20-11-25-15)19(24)23-9-5-7-13(10-23)18-21-14-8-4-6-12(2)16(14)22-18/h4,6,8,11,13H,3,5,7,9-10H2,1-2H3,(H,21,22)
• InChIKey: KNVJHWLEJXYFNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(5-ethyl-1,3-oxazole-4-carbonyl)piperidin-3-yl]-4-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-[1-(5-ethyl-1,3-oxazole-4-carbonyl)piperidin-3-yl]-4-methyl-1H-1,3-benzodiazole
• 别名: 2-{1-[(5-ethyl-1,3-oxazol-4-yl)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): 2.327688
• LogD (pH = 7.4): 2.662612
• Log P: 2.6694176
• 摩尔折射率: 94.9755 cm^3
• 极化性: 36.9048 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: 1.63
• LOG S: -3.06
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3