N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine

• ChemBase编号: 491307
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n1c(onc1C(C)C)c1cnc(NCC2c3c(CCO2)cccc3)cc1
• Canonical SMILES: CC(c1noc(n1)c1ccc(nc1)NCC1OCCc2c1cccc2)C
• InChI: InChI=1S/C20H22N4O2/c1-13(2)19-23-20(26-24-19)15-7-8-18(21-11-15)22-12-17-16-6-4-3-5-14(16)9-10-25-17/h3-8,11,13,17H,9-10,12H2,1-2H3,(H,21,22)
• InChIKey: FTRPKCYSYGLRQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-5-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyridin-2-amine
• 别名: N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-(3-isopropyl-1,2,4-oxadiazol-5-yl)-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 18.17592
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.0734444
• LogD (pH = 7.4): 4.1894927
• Log P: 4.191204
• 摩尔折射率: 112.5878 cm^3
• 极化性: 38.240917 Å^3
• 极化表面积: 73.07 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: 1
• Log P: 3.5
• LOG S: -5.54
• 极化表面积: 73.07 Å^2
• 可自由旋转的化学键: 4