N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-3-(propan-2-yl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 683512
• 分子式: C19H23FN2O3
• 平均质量: 346.3959232
• 单一同位素质量: 346.16927083
• SMILES: c1(C(=O)N(Cc2ccc(F)cc2)CC2OCCC2)cc(no1)C(C)C
• Canonical SMILES: Fc1ccc(cc1)CN(C(=O)c1onc(c1)C(C)C)CC1CCCO1
• InChI: InChI=1S/C19H23FN2O3/c1-13(2)17-10-18(25-21-17)19(23)22(12-16-4-3-9-24-16)11-14-5-7-15(20)8-6-14/h5-8,10,13,16H,3-4,9,11-12H2,1-2H3
• InChIKey: JXXARWLCVZOGRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-3-(propan-2-yl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-3-isopropyl-N-(oxolan-2-ylmethyl)-1,2-oxazole-5-carboxamide
• 别名: N-(4-fluorobenzyl)-3-isopropyl-N-(tetrahydrofuran-2-ylmethyl)isoxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2164404
• LogD (pH = 7.4): 3.2164412
• Log P: 3.2164412
• 摩尔折射率: 93.1259 cm^3
• 极化性: 34.91496 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.36
• LOG S: -4.6
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6