N-[2-(diethylamino)ethyl]-5-(3-methoxyphenoxymethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 393267
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: c1(noc(c1)COc1cc(OC)ccc1)C(=O)NCCN(CC)CC
• Canonical SMILES: CCN(CCNC(=O)c1noc(c1)COc1cccc(c1)OC)CC
• InChI: InChI=1S/C18H25N3O4/c1-4-21(5-2)10-9-19-18(22)17-12-16(25-20-17)13-24-15-8-6-7-14(11-15)23-3/h6-8,11-12H,4-5,9-10,13H2,1-3H3,(H,19,22)
• InChIKey: CNNJMPAHTBIYPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(diethylamino)ethyl]-5-(3-methoxyphenoxymethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-(diethylamino)ethyl]-5-(3-methoxyphenoxymethyl)-1,2-oxazole-3-carboxamide
• 别名: N-[2-(diethylamino)ethyl]-5-[(3-methoxyphenoxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.165578
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3620572
• LogD (pH = 7.4): 0.21130313
• Log P: 1.8593501
• 摩尔折射率: 96.0359 cm^3
• 极化性: 36.381645 Å^3
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.89
• LOG S: -2.85
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 6