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

• ChemBase编号: 632879
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: n1c(onc1C(C)C)c1cnc(N(Cc2cc(OC)ccc2)C)cc1
• Canonical SMILES: COc1cccc(c1)CN(c1ccc(cn1)c1onc(n1)C(C)C)C
• InChI: InChI=1S/C19H22N4O2/c1-13(2)18-21-19(25-22-18)15-8-9-17(20-11-15)23(3)12-14-6-5-7-16(10-14)24-4/h5-11,13H,12H2,1-4H3
• InChIKey: XLELVVMATOVQLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.585137
• LogD (pH = 7.4): 4.666236
• Log P: 4.66738
• 摩尔折射率: 109.2625 cm^3
• 极化性: 37.192104 Å^3
• 极化表面积: 64.28 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: 3.84
• LOG S: -4.52
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 4