N-[2-(dimethylamino)ethyl]-2,4-dimethyl-N-(oxolan-2-ylmethyl)-1,3-oxazole-5-carboxamide

• ChemBase编号: 752844
• 分子式: C15H25N3O3
• 平均质量: 295.3773
• 单一同位素质量: 295.18959168
• SMILES: c1(C(=O)N(CC2OCCC2)CCN(C)C)c(nc(o1)C)C
• Canonical SMILES: CN(CCN(C(=O)c1oc(nc1C)C)CC1CCCO1)C
• InChI: InChI=1S/C15H25N3O3/c1-11-14(21-12(2)16-11)15(19)18(8-7-17(3)4)10-13-6-5-9-20-13/h13H,5-10H2,1-4H3
• InChIKey: PKZIBRLRRNDMFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-2,4-dimethyl-N-(oxolan-2-ylmethyl)-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-2,4-dimethyl-N-(oxolan-2-ylmethyl)-1,3-oxazole-5-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-2,4-dimethyl-N-(tetrahydrofuran-2-ylmethyl)-1,3-oxazole-5-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: -1.36
• LOG S: -1.5
• 极化表面积: 58.81 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.0294116
• LogD (pH = 7.4): -1.2740104
• Log P: -0.1752008
• 摩尔折射率: 80.8227 cm^3
• 极化性: 30.781462 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6