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

• ChemBase编号: 679345
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(C(=O)N2CC(c3nc4c([nH]3)cccc4C)CCC2)c(C2CC2)ocn1
• Canonical SMILES: O=C(c1ncoc1C1CC1)N1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C20H22N4O2/c1-12-4-2-6-15-16(12)23-19(22-15)14-5-3-9-24(10-14)20(25)17-18(13-7-8-13)26-11-21-17/h2,4,6,11,13-14H,3,5,7-10H2,1H3,(H,22,23)
• InChIKey: YJBYIAZVWHXUAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)piperidin-3-yl]-4-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-[1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)piperidin-3-yl]-4-methyl-1H-1,3-benzodiazole
• 别名: 2-{1-[(5-cyclopropyl-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): 2.228935
• LogD (pH = 7.4): 2.5638587
• Log P: 2.5706646
• 摩尔折射率: 97.6449 cm^3
• 极化性: 38.017666 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: 1.69
• LOG S: -3.2
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3