5-cyclopropyl-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 624765
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: c1(C(=O)N(C(c2ncccc2)COC)C)c(C2CC2)ocn1
• Canonical SMILES: COCC(N(C(=O)c1ncoc1C1CC1)C)c1ccccn1
• InChI: InChI=1S/C16H19N3O3/c1-19(13(9-21-2)12-5-3-4-8-17-12)16(20)14-15(11-6-7-11)22-10-18-14/h3-5,8,10-11,13H,6-7,9H2,1-2H3
• InChIKey: DZLVSCYGNSJUBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-1,3-oxazole-4-carboxamide
• 别名: 5-cyclopropyl-N-(2-methoxy-1-pyridin-2-ylethyl)-N-methyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.96321875
• LogD (pH = 7.4): 0.97540617
• Log P: 0.97556394
• 摩尔折射率: 80.3326 cm^3
• 极化性: 30.661394 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.2
• LOG S: -1.24
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6