1-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)-2-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethan-1-one

• ChemBase编号: 679031
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: n1c(onc1C(C)C)C1N(CC(=O)N2c3c(OCC2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCOc2c1cccc2)CN1CCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C19H24N4O3/c1-13(2)18-20-19(26-21-18)15-7-5-9-22(15)12-17(24)23-10-11-25-16-8-4-3-6-14(16)23/h3-4,6,8,13,15H,5,7,9-12H2,1-2H3
• InChIKey: XEQLKVZMQVYUOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)-2-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethan-1-one
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
• 别名: 4-{[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]acetyl}-3,4-dihydro-2H-1,4-benzoxazine

理论计算性质

JChem

• Acid pKa: 17.469234
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2266648
• LogD (pH = 7.4): 2.616692
• Log P: 2.6248264
• 摩尔折射率: 97.6279 cm^3
• 极化性: 37.175507 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.68
• LOG S: -4.09
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 4