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

• ChemBase编号: 515059
• 分子式: C16H27N3O3
• 平均质量: 309.40388
• 单一同位素质量: 309.20524174
• SMILES: c1(noc(c1)CCC)C(=O)N(CC1OCCC1)CCN(C)C
• Canonical SMILES: CCCc1onc(c1)C(=O)N(CC1CCCO1)CCN(C)C
• InChI: InChI=1S/C16H27N3O3/c1-4-6-13-11-15(17-22-13)16(20)19(9-8-18(2)3)12-14-7-5-10-21-14/h11,14H,4-10,12H2,1-3H3
• InChIKey: VIBCMINEUFIDAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-(oxolan-2-ylmethyl)-5-propyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-(oxolan-2-ylmethyl)-5-propyl-1,2-oxazole-3-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-5-propyl-N-(tetrahydro-2-furanylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2286994
• LogD (pH = 7.4): 0.526699
• Log P: 1.6255199
• 摩尔折射率: 86.5483 cm^3
• 极化性: 32.69247 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.02
• LOG S: -2.75
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 8