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

• ChemBase编号: 623389
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)NCc1nc(sc1)N
• Canonical SMILES: CN(Cc1onc(c1)C(=O)NCc1csc(n1)N)Cc1ccccc1
• InChI: InChI=1S/C17H19N5O2S/c1-22(9-12-5-3-2-4-6-12)10-14-7-15(21-24-14)16(23)19-8-13-11-25-17(18)20-13/h2-7,11H,8-10H2,1H3,(H2,18,20)(H,19,23)
• InChIKey: YCSOHWWPVRSMGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.028271
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.10837208
• LogD (pH = 7.4): 1.540853
• Log P: 1.7038908
• 摩尔折射率: 97.6084 cm^3
• 极化性: 36.177658 Å^3
• 极化表面积: 97.28 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: 2
• Log P: 0.6
• LOG S: -2.32
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 7