1-{4-[({[4-(hydroxymethyl)oxan-4-yl]methyl}(methyl)amino)methyl]phenyl}imidazolidin-2-one

• ChemBase编号: 386838
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: C1(=O)N(c2ccc(CN(CC3(CO)CCOCC3)C)cc2)CCN1
• Canonical SMILES: OCC1(CCOCC1)CN(Cc1ccc(cc1)N1CCNC1=O)C
• InChI: InChI=1S/C18H27N3O3/c1-20(13-18(14-22)6-10-24-11-7-18)12-15-2-4-16(5-3-15)21-9-8-19-17(21)23/h2-5,22H,6-14H2,1H3,(H,19,23)
• InChIKey: FXRHTQIDGFPEDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[({[4-(hydroxymethyl)oxan-4-yl]methyl}(methyl)amino)methyl]phenyl}imidazolidin-2-one
• IUPAC传统名: 1-{4-[({[4-(hydroxymethyl)oxan-4-yl]methyl}(methyl)amino)methyl]phenyl}imidazolidin-2-one
• 别名: 1-(4-{[{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}(methyl)amino]methyl}phenyl)-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 14.949246
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.932315
• LogD (pH = 7.4): -1.3258376
• Log P: 0.25404114
• 摩尔折射率: 93.6503 cm^3
• 极化性: 36.140476 Å^3
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.14
• LOG S: -2.82
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 6