3-{3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidine-1-carbonyl}-4,5,6,7-tetrahydro-1,2-benzoxazole

• ChemBase编号: 343542
• 分子式: C24H25FN4O2
• 平均质量: 420.4793032
• 单一同位素质量: 420.19615428
• SMILES: c1(noc2c1CCCC2)C(=O)N1CC(c2c(cnc(n2)C)c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cnc(nc1C1CCCN(C1)C(=O)c1noc2c1CCCC2)C
• InChI: InChI=1S/C24H25FN4O2/c1-15-26-13-20(16-8-10-18(25)11-9-16)22(27-15)17-5-4-12-29(14-17)24(30)23-19-6-2-3-7-21(19)31-28-23/h8-11,13,17H,2-7,12,14H2,1H3
• InChIKey: RFEMQOUTOIXSQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidine-1-carbonyl}-4,5,6,7-tetrahydro-1,2-benzoxazole
• IUPAC传统名: 3-{3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidine-1-carbonyl}-4,5,6,7-tetrahydro-1,2-benzoxazole
• 别名: 3-({3-[5-(4-fluorophenyl)-2-methyl-4-pyrimidinyl]-1-piperidinyl}carbonyl)-4,5,6,7-tetrahydro-1,2-benzisoxazole

理论计算性质

JChem

• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1217446
• LogD (pH = 7.4): 4.1218715
• Log P: 4.121873
• 摩尔折射率: 116.3885 cm^3
• 极化性: 44.291008 Å^3

Provided by Chembridge

• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0
• Log P: 2.75
• LOG S: -6.16