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

• ChemBase编号: 517044
• 分子式: C19H18N6O3
• 平均质量: 378.38462
• 单一同位素质量: 378.14403847
• SMILES: n1c(onc1COc1ccccc1)c1cnc(N(Cc2nonc2C)C)cc1
• Canonical SMILES: CN(c1ccc(cn1)c1onc(n1)COc1ccccc1)Cc1nonc1C
• InChI: InChI=1S/C19H18N6O3/c1-13-16(23-28-22-13)11-25(2)18-9-8-14(10-20-18)19-21-17(24-27-19)12-26-15-6-4-3-5-7-15/h3-10H,11-12H2,1-2H3
• InChIKey: DNOLGTKYUWFYRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.193282
• LogD (pH = 7.4): 3.271162
• Log P: 3.272256
• 摩尔折射率: 113.9999 cm^3
• 极化性: 38.261852 Å^3
• 极化表面积: 103.2 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: 8
• 质子供体: 0
• Log P: 2.65
• LOG S: -3.82
• 极化表面积: 103.2 Å^2
• 可自由旋转的化学键: 7