2-(adamantan-1-yl)-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}acetamide

• ChemBase编号: 596471
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: n1c(cc(o1)CN(C(=O)CC12CC3CC(C2)CC(C1)C3)C)c1ccncc1
• Canonical SMILES: CN(C(=O)CC12CC3CC(C2)CC(C1)C3)Cc1onc(c1)c1ccncc1
• InChI: InChI=1S/C22H27N3O2/c1-25(14-19-9-20(24-27-19)18-2-4-23-5-3-18)21(26)13-22-10-15-6-16(11-22)8-17(7-15)12-22/h2-5,9,15-17H,6-8,10-14H2,1H3
• InChIKey: KSXZBQJZBXGNDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-(adamantan-1-yl)-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}acetamide
• 别名: 2-(1-adamantyl)-N-methyl-N-[(3-pyridin-4-ylisoxazol-5-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7724488
• LogD (pH = 7.4): 2.7771823
• Log P: 2.777243
• 摩尔折射率: 103.0925 cm^3
• 极化性: 41.169064 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: 3.0
• LOG S: -4.42
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5