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

• ChemBase编号: 649637
• 分子式: C16H21N3O3S
• 平均质量: 335.42124
• 单一同位素质量: 335.13036255
• SMILES: c1(C(=O)N(C(c2sccc2)C)C)noc(c1)CN1CCOCC1
• Canonical SMILES: CN(C(=O)c1noc(c1)CN1CCOCC1)C(c1cccs1)C
• InChI: InChI=1S/C16H21N3O3S/c1-12(15-4-3-9-23-15)18(2)16(20)14-10-13(22-17-14)11-19-5-7-21-8-6-19/h3-4,9-10,12H,5-8,11H2,1-2H3
• InChIKey: JXSVWTLVGYMLJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5478829
• LogD (pH = 7.4): 1.7158382
• Log P: 1.7184609
• 摩尔折射率: 89.4158 cm^3
• 极化性: 33.682144 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: -0.94
• LOG S: -2.15
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5