4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-[3-(1,3-oxazol-5-yl)phenyl]piperazine-1-carboxamide

• ChemBase编号: 402992
• 分子式: C19H21N5O2S
• 平均质量: 383.46734
• 单一同位素质量: 383.14159594
• SMILES: C(=O)(N1CCN(Cc2nc(sc2)C)CC1)Nc1cc(c2ocnc2)ccc1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1csc(n1)C)Nc1cccc(c1)c1cnco1
• InChI: InChI=1S/C19H21N5O2S/c1-14-21-17(12-27-14)11-23-5-7-24(8-6-23)19(25)22-16-4-2-3-15(9-16)18-10-20-13-26-18/h2-4,9-10,12-13H,5-8,11H2,1H3,(H,22,25)
• InChIKey: CRDBABCNMONTIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-[3-(1,3-oxazol-5-yl)phenyl]piperazine-1-carboxamide
• IUPAC传统名: 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-[3-(1,3-oxazol-5-yl)phenyl]piperazine-1-carboxamide
• 别名: 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-[3-(1,3-oxazol-5-yl)phenyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.151757
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0444165
• LogD (pH = 7.4): 1.2651184
• Log P: 1.2688028
• 摩尔折射率: 104.9038 cm^3
• 极化性: 40.571957 Å^3
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.75
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 4