1-(2-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}-2-oxoethyl)imidazolidin-2-one

• ChemBase编号: 630392
• 分子式: C14H21N5O3
• 平均质量: 307.34824
• 单一同位素质量: 307.16443956
• SMILES: n1c(noc1C)CC1CCN(C(=O)CN2C(=O)NCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1noc(n1)C)CN1CCNC1=O
• InChI: InChI=1S/C14H21N5O3/c1-10-16-12(17-22-10)8-11-2-5-18(6-3-11)13(20)9-19-7-4-15-14(19)21/h11H,2-9H2,1H3,(H,15,21)
• InChIKey: HQXMZYKGZYTXFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}-2-oxoethyl)imidazolidin-2-one
• IUPAC传统名: 1-(2-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}-2-oxoethyl)imidazolidin-2-one
• 别名: 1-(2-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}-2-oxoethyl)imidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 13.770112
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.56258017
• LogD (pH = 7.4): -0.56258
• Log P: -0.5625798
• 摩尔折射率: 79.6164 cm^3
• 极化性: 29.614838 Å^3
• 极化表面积: 91.57 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: -0.28
• LOG S: -2.51
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 4