1-(2-{2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]morpholin-4-yl}-2-oxoethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 697889
• 分子式: C18H21N5O4
• 平均质量: 371.39044
• 单一同位素质量: 371.15935418
• SMILES: n1(c(=O)[nH]c2c1cccc2)CC(=O)N1CC(Cc2nc(on2)CC)OCC1
• Canonical SMILES: CCc1onc(n1)CC1OCCN(C1)C(=O)Cn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C18H21N5O4/c1-2-16-20-15(21-27-16)9-12-10-22(7-8-26-12)17(24)11-23-14-6-4-3-5-13(14)19-18(23)25/h3-6,12H,2,7-11H2,1H3,(H,19,25)
• InChIKey: LCJOHWBLHQESIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]morpholin-4-yl}-2-oxoethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1-(2-{2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]morpholin-4-yl}-2-oxoethyl)-3H-1,3-benzodiazol-2-one
• 别名: 1-(2-{2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]morpholin-4-yl}-2-oxoethyl)-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 12.8727865
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5851567
• LogD (pH = 7.4): 1.5851552
• Log P: 1.5851567
• 摩尔折射率: 98.062 cm^3
• 极化性: 36.244423 Å^3
• 极化表面积: 100.8 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: 6
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.53
• 极化表面积: 106.25 Å^2
• 可自由旋转的化学键: 5