N-({3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-2,3-dihydro-1-benzofuran-2-carboxamide

• ChemBase编号: 713204
• 分子式: C20H19FN2O3
• 平均质量: 354.3748632
• 单一同位素质量: 354.1379707
• SMILES: O1C(C(=O)NCC2ON=C(C2)Cc2ccc(F)cc2)Cc2c1cccc2
• Canonical SMILES: Fc1ccc(cc1)CC1=NOC(C1)CNC(=O)C1Cc2c(O1)cccc2
• InChI: InChI=1S/C20H19FN2O3/c21-15-7-5-13(6-8-15)9-16-11-17(26-23-16)12-22-20(24)19-10-14-3-1-2-4-18(14)25-19/h1-8,17,19H,9-12H2,(H,22,24)
• InChIKey: FQJXFPIWJNBTQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-2,3-dihydro-1-benzofuran-2-carboxamide
• IUPAC传统名: N-({3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-2,3-dihydro-1-benzofuran-2-carboxamide
• 别名: N-{[3-(4-fluorobenzyl)-4,5-dihydro-5-isoxazolyl]methyl}-2,3-dihydro-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.402982
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2573507
• LogD (pH = 7.4): 3.2594547
• Log P: 3.2594821
• 摩尔折射率: 93.6582 cm^3
• 极化性: 36.18004 Å^3
• 极化表面积: 59.92 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: 1
• Log P: 3.05
• LOG S: -4.62
• 极化表面积: 59.92 Å^2
• 可自由旋转的化学键: 5