2-cyclopropyl-6-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}-1,3-benzoxazole

• ChemBase编号: 600462
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(nc2c(o1)cc(C(=O)N1CCN(Cc3ncccc3C)CC1)cc2)C1CC1
• Canonical SMILES: O=C(c1ccc2c(c1)oc(n2)C1CC1)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C22H24N4O2/c1-15-3-2-8-23-19(15)14-25-9-11-26(12-10-25)22(27)17-6-7-18-20(13-17)28-21(24-18)16-4-5-16/h2-3,6-8,13,16H,4-5,9-12,14H2,1H3
• InChIKey: QASVKLQGIHQTOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-6-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}-1,3-benzoxazole
• IUPAC传统名: 2-cyclopropyl-6-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}-1,3-benzoxazole
• 别名: 2-cyclopropyl-6-({4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}carbonyl)-1,3-benzoxazole

理论计算性质

JChem

• 极化性: 41.840385 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0461142
• LogD (pH = 7.4): 2.4605548
• Log P: 2.4695323
• 摩尔折射率: 106.4596 cm^3

Provided by Chembridge

• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.22