3-[(3-chlorophenyl)methyl]-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 440145
• 分子式: C21H18ClN3O2S
• 平均质量: 411.90452
• 单一同位素质量: 411.08082551
• SMILES: c1(c(scn1)CNC(=O)C1ON=C(C1)Cc1cc(Cl)ccc1)c1ccccc1
• Canonical SMILES: Clc1cccc(c1)CC1=NOC(C1)C(=O)NCc1scnc1c1ccccc1
• InChI: InChI=1S/C21H18ClN3O2S/c22-16-8-4-5-14(9-16)10-17-11-18(27-25-17)21(26)23-12-19-20(24-13-28-19)15-6-2-1-3-7-15/h1-9,13,18H,10-12H2,(H,23,26)
• InChIKey: GJEVRQAUOVNDQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-chlorophenyl)methyl]-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-[(3-chlorophenyl)methyl]-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: 3-(3-chlorobenzyl)-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]-4,5-dihydro-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.61995
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.524362
• LogD (pH = 7.4): 4.525879
• Log P: 4.525901
• 摩尔折射率: 109.0839 cm^3
• 极化性: 43.452724 Å^3
• 极化表面积: 63.58 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: 1
• Log P: 4.49
• LOG S: -6.57
• 极化表面积: 63.58 Å^2
• 可自由旋转的化学键: 6