2-benzyl-N-({3-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 455001
• 分子式: C23H23N3O3S
• 平均质量: 421.51202
• 单一同位素质量: 421.14601261
• SMILES: c1(nc(sc1)Cc1ccccc1)C(=O)NCC1ON=C(C1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CC1=NOC(C1)CNC(=O)c1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C23H23N3O3S/c1-28-19-9-7-17(8-10-19)11-18-13-20(29-26-18)14-24-23(27)21-15-30-22(25-21)12-16-5-3-2-4-6-16/h2-10,15,20H,11-14H2,1H3,(H,24,27)
• InChIKey: XBFNIBUYTREQOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.517101
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.0447288
• LogD (pH = 7.4): 4.0465593
• Log P: 4.0465827
• 摩尔折射率: 115.5575 cm^3
• 极化性: 44.322834 Å^3
• 极化表面积: 72.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.29
• LOG S: -6.18
• 极化表面积: 72.81 Å^2
• 可自由旋转的化学键: 7