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

• ChemBase编号: 601274
• 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(sc1)C)C
• Canonical SMILES: CN(Cc1ccccc1)Cc1onc(c1)C(=O)N(Cc1csc(n1)C)C
• InChI: InChI=1S/C19H22N4O2S/c1-14-20-16(13-26-14)11-23(3)19(24)18-9-17(25-21-18)12-22(2)10-15-7-5-4-6-8-15/h4-9,13H,10-12H2,1-3H3
• InChIKey: HKALJYDFVRPQMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6308084
• LogD (pH = 7.4): 2.0329578
• Log P: 2.1953075
• 摩尔折射率: 102.7721 cm^3
• 极化性: 38.62203 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.59
• LOG S: -2.4
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7