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

• ChemBase编号: 853172
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1c(onc1CC1CCN(CC1)C)c1cc(N2C(=O)NCC2)c(cc1)C
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)c1ccc(c(c1)N1CCNC1=O)C
• InChI: InChI=1S/C19H25N5O2/c1-13-3-4-15(12-16(13)24-10-7-20-19(24)25)18-21-17(22-26-18)11-14-5-8-23(2)9-6-14/h3-4,12,14H,5-11H2,1-2H3,(H,20,25)
• InChIKey: COYXPNDXYWCSCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.58465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.73870486
• LogD (pH = 7.4): 0.96862775
• Log P: 2.434842
• 摩尔折射率: 111.326 cm^3
• 极化性: 38.220722 Å^3
• 极化表面积: 74.5 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: 1.66
• LOG S: -3.21
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 4