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

• ChemBase编号: 433468
• 分子式: C15H19N3O3S
• 平均质量: 321.39466
• 单一同位素质量: 321.11471248
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)N(Cc1sccc1)C
• Canonical SMILES: CN(C(=O)c1noc(c1)CN1CCOCC1)Cc1cccs1
• InChI: InChI=1S/C15H19N3O3S/c1-17(11-13-3-2-8-22-13)15(19)14-9-12(21-16-14)10-18-4-6-20-7-5-18/h2-3,8-9H,4-7,10-11H2,1H3
• InChIKey: HPBGMMXTZRAYEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1312811
• LogD (pH = 7.4): 1.2992626
• Log P: 1.3018858
• 摩尔折射率: 84.997 cm^3
• 极化性: 31.852524 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: -1.29
• LOG S: -1.75
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5