N-[(2-amino-1,3-thiazol-4-yl)methyl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 571116
• 分子式: C13H17N5O3S
• 平均质量: 323.37078
• 单一同位素质量: 323.10521043
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)NCc1nc(sc1)N
• Canonical SMILES: Nc1scc(n1)CNC(=O)c1noc(c1)CN1CCOCC1
• InChI: InChI=1S/C13H17N5O3S/c14-13-16-9(8-22-13)6-15-12(19)11-5-10(21-17-11)7-18-1-3-20-4-2-18/h5,8H,1-4,6-7H2,(H2,14,16)(H,15,19)
• InChIKey: YKTQILXEPSZHMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.028258
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.4410793
• LogD (pH = 7.4): -0.24212699
• Log P: -0.23908281
• 摩尔折射率: 82.0703 cm^3
• 极化性: 30.358755 Å^3
• 极化表面积: 106.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -2.07
• LOG S: -1.1
• 极化表面积: 106.51 Å^2
• 可自由旋转的化学键: 5