2-(3-fluorophenyl)-N-methyl-N-[2-(oxan-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide

• ChemBase编号: 678412
• 分子式: C22H23FN2O3
• 平均质量: 382.4280232
• 单一同位素质量: 382.16927083
• SMILES: n1c(oc2c1cc(C(=O)N(CCC1CCOCC1)C)cc2)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1oc2c(n1)cc(cc2)C(=O)N(CCC1CCOCC1)C
• InChI: InChI=1S/C22H23FN2O3/c1-25(10-7-15-8-11-27-12-9-15)22(26)17-5-6-20-19(14-17)24-21(28-20)16-3-2-4-18(23)13-16/h2-6,13-15H,7-12H2,1H3
• InChIKey: BVFJLMAACQSRQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-N-methyl-N-[2-(oxan-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide
• IUPAC传统名: 2-(3-fluorophenyl)-N-methyl-N-[2-(oxan-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide
• 别名: 2-(3-fluorophenyl)-N-methyl-N-[2-(tetrahydro-2H-pyran-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5737314
• LogD (pH = 7.4): 3.573732
• Log P: 3.573732
• 摩尔折射率: 114.8844 cm^3
• 极化性: 41.28381 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.2
• LOG S: -5.01
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5