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

• ChemBase编号: 572903
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: n1c(noc1c1cnc(N(CC2Oc3c(C2)cccc3)C)cc1)C1CC1
• Canonical SMILES: CN(c1ccc(cn1)c1onc(n1)C1CC1)CC1Cc2c(O1)cccc2
• InChI: InChI=1S/C20H20N4O2/c1-24(12-16-10-14-4-2-3-5-17(14)25-16)18-9-8-15(11-21-18)20-22-19(23-26-20)13-6-7-13/h2-5,8-9,11,13,16H,6-7,10,12H2,1H3
• InChIKey: WKTHVSQDJNWESI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methylpyridin-2-amine
• IUPAC传统名: 5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methylpyridin-2-amine
• 别名: 5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-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): 4.272436
• LogD (pH = 7.4): 4.3572283
• Log P: 4.35843
• 摩尔折射率: 109.9165 cm^3
• 极化性: 37.50374 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: 3.56
• LOG S: -5.57
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 5