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

• ChemBase编号: 639917
• 分子式: C15H20N4O3S
• 平均质量: 336.4093
• 单一同位素质量: 336.12561152
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)N(Cc1nc(sc1)C)C
• Canonical SMILES: Cc1scc(n1)CN(C(=O)c1noc(c1)CN1CCOCC1)C
• InChI: InChI=1S/C15H20N4O3S/c1-11-16-12(10-23-11)8-18(2)15(20)14-7-13(22-17-14)9-19-3-5-21-6-4-19/h7,10H,3-6,8-9H2,1-2H3
• InChIKey: ANMAAJIKVXOJLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.08075146
• LogD (pH = 7.4): 0.2496984
• Log P: 0.25233394
• 摩尔折射率: 87.234 cm^3
• 极化性: 32.77019 Å^3
• 极化表面积: 71.7 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: 0
• Log P: -2.09
• LOG S: -1.18
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5