N-[2-(diethylamino)ethyl]-5-(3,4-dimethylphenoxymethyl)-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 322598
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: c1(noc(c1)COc1cc(c(cc1)C)C)C(=O)N(CCN(CC)CC)C
• Canonical SMILES: CCN(CCN(C(=O)c1noc(c1)COc1ccc(c(c1)C)C)C)CC
• InChI: InChI=1S/C20H29N3O3/c1-6-23(7-2)11-10-22(5)20(24)19-13-18(26-21-19)14-25-17-9-8-15(3)16(4)12-17/h8-9,12-13H,6-7,10-11,14H2,1-5H3
• InChIKey: GRFQVKCRUSHKAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(diethylamino)ethyl]-5-(3,4-dimethylphenoxymethyl)-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-(diethylamino)ethyl]-5-(3,4-dimethylphenoxymethyl)-N-methyl-1,2-oxazole-3-carboxamide
• 别名: N-[2-(diethylamino)ethyl]-5-[(3,4-dimethylphenoxy)methyl]-N-methyl-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.060124077
• LogD (pH = 7.4): 1.6473994
• Log P: 3.2675402
• 摩尔折射率: 104.5518 cm^3
• 极化性: 39.210606 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.47
• LOG S: -3.04
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6