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

• ChemBase编号: 334444
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)NC(c1c2c(ccc1)cccc2)(C)C
• Canonical SMILES: O=C(c1noc(c1)CN1CCOCC1)NC(c1cccc2c1cccc2)(C)C
• InChI: InChI=1S/C22H25N3O3/c1-22(2,19-9-5-7-16-6-3-4-8-18(16)19)23-21(26)20-14-17(28-24-20)15-25-10-12-27-13-11-25/h3-9,14H,10-13,15H2,1-2H3,(H,23,26)
• InChIKey: AEKFLPOHRRWJSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(morpholin-4-ylmethyl)-N-[2-(naphthalen-1-yl)propan-2-yl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(morpholin-4-ylmethyl)-N-[2-(naphthalen-1-yl)propan-2-yl]-1,2-oxazole-3-carboxamide
• 别名: N-[1-methyl-1-(1-naphthyl)ethyl]-5-(4-morpholinylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.702286
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.68113
• LogD (pH = 7.4): 2.8493276
• Log P: 2.8519568
• 摩尔折射率: 108.7176 cm^3
• 极化性: 42.46439 Å^3
• 极化表面积: 67.6 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: 1
• Log P: 3.24
• LOG S: -3.51
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5