5-(3-acetylphenoxymethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 770835
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(noc(c1)COc1cc(C(=O)C)ccc1)C(=O)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)c1noc(c1)COc1cccc(c1)C(=O)C
• InChI: InChI=1S/C20H25N3O4/c1-3-23-9-5-7-16(23)12-21-20(25)19-11-18(27-22-19)13-26-17-8-4-6-15(10-17)14(2)24/h4,6,8,10-11,16H,3,5,7,9,12-13H2,1-2H3,(H,21,25)
• InChIKey: KRECZTIULKHKNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-acetylphenoxymethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(3-acetylphenoxymethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(3-acetylphenoxy)methyl]-N-[(1-ethyl-2-pyrrolidinyl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.161806
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0247039
• LogD (pH = 7.4): 0.74759156
• Log P: 1.6834254
• 摩尔折射率: 102.4381 cm^3
• 极化性: 38.713593 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.38
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 7