N-methyl-5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(oxan-4-ylmethyl)pyridin-2-amine

• ChemBase编号: 836269
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1c(noc1c1cnc(N(CC2CCOCC2)C)cc1)c1c(C)cccc1
• Canonical SMILES: CN(c1ccc(cn1)c1onc(n1)c1ccccc1C)CC1CCOCC1
• InChI: InChI=1S/C21H24N4O2/c1-15-5-3-4-6-18(15)20-23-21(27-24-20)17-7-8-19(22-13-17)25(2)14-16-9-11-26-12-10-16/h3-8,13,16H,9-12,14H2,1-2H3
• InChIKey: BFTBGIUVSABKSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(oxan-4-ylmethyl)pyridin-2-amine
• IUPAC传统名: N-methyl-5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(oxan-4-ylmethyl)pyridin-2-amine
• 别名: N-methyl-5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(tetrahydro-2H-pyran-4-ylmethyl)-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.5478897
• LogD (pH = 7.4): 4.6363926
• Log P: 4.6376524
• 摩尔折射率: 128.1067 cm^3
• 极化性: 40.856113 Å^3
• 极化表面积: 64.28 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: 5
• 质子供体: 0
• Log P: 3.5
• LOG S: -4.74
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 5