N-(2,3-dihydro-1H-inden-5-yl)-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]morpholine-4-carboxamide

• ChemBase编号: 742778
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: C(=O)(N1CC(Cc2nc(on2)CC)OCC1)Nc1cc2c(cc1)CCC2
• Canonical SMILES: CCc1onc(n1)CC1OCCN(C1)C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C19H24N4O3/c1-2-18-21-17(22-26-18)11-16-12-23(8-9-25-16)19(24)20-15-7-6-13-4-3-5-14(13)10-15/h6-7,10,16H,2-5,8-9,11-12H2,1H3,(H,20,24)
• InChIKey: OVYYZJOXTGOLHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-5-yl)-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]morpholine-4-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-5-yl)-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]morpholine-4-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-5-yl)-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]morpholine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.714744
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2859454
• LogD (pH = 7.4): 3.2859454
• Log P: 3.2859457
• 摩尔折射率: 99.5234 cm^3
• 极化性: 36.660954 Å^3
• 极化表面积: 80.49 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: 5
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 4