N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-2-(pyridin-3-yl)acetamide

• ChemBase编号: 526343
• 分子式: C18H17N3O2
• 平均质量: 307.34648
• 单一同位素质量: 307.1320768
• SMILES: n1c(cc(o1)CN(C(=O)Cc1cnccc1)C)c1ccccc1
• Canonical SMILES: CN(C(=O)Cc1cccnc1)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C18H17N3O2/c1-21(18(22)10-14-6-5-9-19-12-14)13-16-11-17(20-23-16)15-7-3-2-4-8-15/h2-9,11-12H,10,13H2,1H3
• InChIKey: AUJIIKYYVKELPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-2-(pyridin-3-yl)acetamide
• 别名: N-methyl-N-[(3-phenyl-5-isoxazolyl)methyl]-2-(3-pyridinyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9947922
• LogD (pH = 7.4): 2.0746796
• Log P: 2.0758264
• 摩尔折射率: 87.5206 cm^3
• 极化性: 34.532486 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.74
• LOG S: -0.77
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5