N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-3-phenyl-3-(pyridin-2-yl)propanamide

• ChemBase编号: 669922
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: n1c(noc1C1CCC1)CN(C(=O)CC(c1ncccc1)c1ccccc1)C
• Canonical SMILES: O=C(N(Cc1noc(n1)C1CCC1)C)CC(c1ccccn1)c1ccccc1
• InChI: InChI=1S/C22H24N4O2/c1-26(15-20-24-22(28-25-20)17-10-7-11-17)21(27)14-18(16-8-3-2-4-9-16)19-12-5-6-13-23-19/h2-6,8-9,12-13,17-18H,7,10-11,14-15H2,1H3
• InChIKey: CHGBXEKJVDXDGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-3-phenyl-3-(pyridin-2-yl)propanamide
• IUPAC传统名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-3-phenyl-3-(pyridin-2-yl)propanamide
• 别名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-3-phenyl-3-pyridin-2-ylpropanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.452472
• LogD (pH = 7.4): 3.46836
• Log P: 3.4685664
• 摩尔折射率: 106.8513 cm^3
• 极化性: 40.69649 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.25
• LOG S: -2.57
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 7