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

• ChemBase编号: 481605
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)NCCOc1c(C)cccc1
• Canonical SMILES: O=C(c1noc(c1)CN1CCOCC1)NCCOc1ccccc1C
• InChI: InChI=1S/C18H23N3O4/c1-14-4-2-3-5-17(14)24-9-6-19-18(22)16-12-15(25-20-16)13-21-7-10-23-11-8-21/h2-5,12H,6-11,13H2,1H3,(H,19,22)
• InChIKey: YJDOZCLEMCVLRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.189037
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4274293
• LogD (pH = 7.4): 1.5956914
• Log P: 1.5983263
• 摩尔折射率: 94.1912 cm^3
• 极化性: 35.606297 Å^3
• 极化表面积: 76.83 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: 6
• 质子供体: 1
• Log P: 0.06
• LOG S: -3.08
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 7