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

• ChemBase编号: 622162
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: CN(Cc1ccccc1)Cc1onc(c1)C(=O)N(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C19H23N5O2/c1-14-10-20-18(21-14)13-24(3)19(25)17-9-16(26-22-17)12-23(2)11-15-7-5-4-6-8-15/h4-10H,11-13H2,1-3H3,(H,20,21)
• InChIKey: RPRZIDVCVAQGKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.999268
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.77374214
• LogD (pH = 7.4): 1.2365111
• Log P: 1.4180447
• 摩尔折射率: 100.5185 cm^3
• 极化性: 37.65661 Å^3
• 极化表面积: 78.26 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: 1
• Log P: 0.99
• LOG S: -2.88
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 7