N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-methylpyridin-2-amine

• ChemBase编号: 626948
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: n1c(onc1COC)c1cnc(N(CC2Oc3c(C2)cccc3)C)cc1
• Canonical SMILES: COCc1noc(n1)c1ccc(nc1)N(CC1Cc2c(O1)cccc2)C
• InChI: InChI=1S/C19H20N4O3/c1-23(11-15-9-13-5-3-4-6-16(13)25-15)18-8-7-14(10-20-18)19-21-17(12-24-2)22-26-19/h3-8,10,15H,9,11-12H2,1-2H3
• InChIKey: DFPXGBMHVCRQJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-methylpyridin-2-amine
• IUPAC传统名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-methylpyridin-2-amine
• 别名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-methyl-2-pyridinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.328035
• LogD (pH = 7.4): 3.412467
• Log P: 3.4136627
• 摩尔折射率: 108.9707 cm^3
• 极化性: 37.1699 Å^3
• 极化表面积: 73.51 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: 6
• 质子供体: 0
• Log P: 2.62
• LOG S: -4.15
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 5