5-{[benzyl(methyl)amino]methyl}-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 753464
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)N(Cc1nc(cs1)C)C
• Canonical SMILES: CN(Cc1ccccc1)Cc1onc(c1)C(=O)N(Cc1scc(n1)C)C
• InChI: InChI=1S/C19H22N4O2S/c1-14-13-26-18(20-14)12-23(3)19(24)17-9-16(25-21-17)11-22(2)10-15-7-5-4-6-8-15/h4-9,13H,10-12H2,1-3H3
• InChIKey: VSKZNRHWULUMDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[benzyl(methyl)amino]methyl}-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[benzyl(methyl)amino]methyl}-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-{[benzyl(methyl)amino]methyl}-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6316581
• LogD (pH = 7.4): 2.0329728
• Log P: 2.1953075
• 摩尔折射率: 102.7721 cm^3
• 极化性: 38.622276 Å^3
• 极化表面积: 62.47 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: 1.74
• LOG S: -2.1
• 极化表面积: 62.47 Å^2