5-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-methyl-N-[(3-methylpyridin-4-yl)methyl]pyridin-2-amine

• ChemBase编号: 322823
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: n1c(onc1Cc1ccccc1)c1cnc(N(Cc2c(cncc2)C)C)cc1
• Canonical SMILES: CN(c1ccc(cn1)c1onc(n1)Cc1ccccc1)Cc1ccncc1C
• InChI: InChI=1S/C22H21N5O/c1-16-13-23-11-10-19(16)15-27(2)21-9-8-18(14-24-21)22-25-20(26-28-22)12-17-6-4-3-5-7-17/h3-11,13-14H,12,15H2,1-2H3
• InChIKey: NAFQJLYYEOLLBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-methyl-N-[(3-methylpyridin-4-yl)methyl]pyridin-2-amine
• IUPAC传统名: 5-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-methyl-N-[(3-methylpyridin-4-yl)methyl]pyridin-2-amine
• 别名: 5-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-methyl-N-[(3-methyl-4-pyridinyl)methyl]-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.3894124
• LogD (pH = 7.4): 4.7434506
• Log P: 4.7499895
• 摩尔折射率: 121.2041 cm^3
• 极化性: 41.45487 Å^3
• 极化表面积: 67.94 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: 3.51
• LOG S: -5.16
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 6