5-(1H-1,3-benzodiazol-1-ylmethyl)-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 551250
• 分子式: C19H19N5O2S
• 平均质量: 381.45146
• 单一同位素质量: 381.12594587
• SMILES: c1(noc(c1)Cn1cnc2c1cccc2)C(=O)NCc1nc(sc1)C(C)C
• Canonical SMILES: O=C(c1noc(c1)Cn1cnc2c1cccc2)NCc1csc(n1)C(C)C
• InChI: InChI=1S/C19H19N5O2S/c1-12(2)19-22-13(10-27-19)8-20-18(25)16-7-14(26-23-16)9-24-11-21-15-5-3-4-6-17(15)24/h3-7,10-12H,8-9H2,1-2H3,(H,20,25)
• InChIKey: XKRALXHRNAVPEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(1,3-benzodiazol-1-ylmethyl)-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-(1H-benzimidazol-1-ylmethyl)-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.135342
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5005271
• LogD (pH = 7.4): 2.778047
• Log P: 2.783691
• 摩尔折射率: 102.3413 cm^3
• 极化性: 39.49179 Å^3
• 极化表面积: 85.84 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: 5
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.34
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6