2-cyclopropyl-6-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]-1,3-benzoxazole

• ChemBase编号: 496051
• 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(c3cc(nc(c3)C)C)CC1)cc2)C1CC1
• Canonical SMILES: Cc1cc(cc(n1)C)N1CCN(CC1)C(=O)c1ccc2c(c1)oc(n2)C1CC1
• InChI: InChI=1S/C22H24N4O2/c1-14-11-18(12-15(2)23-14)25-7-9-26(10-8-25)22(27)17-5-6-19-20(13-17)28-21(24-19)16-3-4-16/h5-6,11-13,16H,3-4,7-10H2,1-2H3
• InChIKey: JNBXLDWVWPGVNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3926198
• LogD (pH = 7.4): 0.6919536
• Log P: 2.3040266
• 摩尔折射率: 107.0095 cm^3
• 极化性: 41.373634 Å^3
• 极化表面积: 62.47 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: 0
• Log P: 2.28
• LOG S: -5.47
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3