N-[3-(dimethylamino)-2,2-dimethylpropyl]-5-(2-methoxy-4-methylphenoxymethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 316144
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: c1(noc(c1)COc1c(cc(cc1)C)OC)C(=O)NCC(CN(C)C)(C)C
• Canonical SMILES: COc1cc(C)ccc1OCc1onc(c1)C(=O)NCC(CN(C)C)(C)C
• InChI: InChI=1S/C20H29N3O4/c1-14-7-8-17(18(9-14)25-6)26-11-15-10-16(22-27-15)19(24)21-12-20(2,3)13-23(4)5/h7-10H,11-13H2,1-6H3,(H,21,24)
• InChIKey: SVISSQQLTDKEJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-5-(2-methoxy-4-methylphenoxymethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-5-(2-methoxy-4-methylphenoxymethyl)-1,2-oxazole-3-carboxamide
• 别名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-5-[(2-methoxy-4-methylphenoxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.174127
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.64015883
• LogD (pH = 7.4): 0.7774239
• Log P: 2.6907904
• 摩尔折射率: 105.2046 cm^3
• 极化性: 39.979683 Å^3
• 极化表面积: 76.83 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: 6
• 质子供体: 1
• Log P: 3.06
• LOG S: -3.45
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 7