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

• ChemBase编号: 685108
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: n1c(noc1c1cnc(N(C(c2nocc2)C)C)cc1)c1c(C)cccc1
• Canonical SMILES: CC(N(c1ccc(cn1)c1onc(n1)c1ccccc1C)C)c1ccon1
• InChI: InChI=1S/C20H19N5O2/c1-13-6-4-5-7-16(13)19-22-20(27-24-19)15-8-9-18(21-12-15)25(3)14(2)17-10-11-26-23-17/h4-12,14H,1-3H3
• InChIKey: WKDYXUAVZFCJRV-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-[1-(1,2-oxazol-3-yl)ethyl]pyridin-2-amine
• IUPAC传统名: N-methyl-5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(1,2-oxazol-3-yl)ethyl]pyridin-2-amine
• 别名: N-[1-(3-isoxazolyl)ethyl]-N-methyl-5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.0938396
• LogD (pH = 7.4): 5.1667743
• Log P: 5.1677923
• 摩尔折射率: 124.8395 cm^3
• 极化性: 39.096004 Å^3
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.31
• LOG S: -5.02
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 5