N-[3-(dimethylamino)propyl]-4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 652414
• 分子式: C12H21N3O3
• 平均质量: 255.31344
• 单一同位素质量: 255.15829155
• SMILES: c1(c(c(on1)C)COC)C(=O)NCCCN(C)C
• Canonical SMILES: COCc1c(C)onc1C(=O)NCCCN(C)C
• InChI: InChI=1S/C12H21N3O3/c1-9-10(8-17-4)11(14-18-9)12(16)13-6-5-7-15(2)3/h5-8H2,1-4H3,(H,13,16)
• InChIKey: OBKRWDWYISVQLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)propyl]-4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[3-(dimethylamino)propyl]-4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carboxamide
• 别名: N-[3-(dimethylamino)propyl]-4-(methoxymethyl)-5-methylisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.29443
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3719428
• LogD (pH = 7.4): -1.940731
• Log P: -0.04809978
• 摩尔折射率: 70.7044 cm^3
• 极化性: 26.07409 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.06
• LOG S: -1.47
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 7