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

• ChemBase编号: 318177
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(nc2c(o1)cc(C(=O)N1CCN(c3nc(cnc3C)C)CC1)cc2)C1CC1
• Canonical SMILES: Cc1cnc(c(n1)N1CCN(CC1)C(=O)c1ccc2c(c1)oc(n2)C1CC1)C
• InChI: InChI=1S/C21H23N5O2/c1-13-12-22-14(2)19(23-13)25-7-9-26(10-8-25)21(27)16-5-6-17-18(11-16)28-20(24-17)15-3-4-15/h5-6,11-12,15H,3-4,7-10H2,1-2H3
• InChIKey: ZRETVNWQZRSWPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6802438
• LogD (pH = 7.4): 1.6808045
• Log P: 1.6808116
• 摩尔折射率: 105.1661 cm^3
• 极化性: 40.48847 Å^3
• 极化表面积: 75.36 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: 5
• 质子供体: 0
• Log P: 1.51
• LOG S: -4.88
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 3