1-{[4-(hydroxymethyl)oxan-4-yl]methyl}-3-[3-(1H-imidazol-5-yl)phenyl]-1-methylurea

• ChemBase编号: 742476
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: C(=O)(N(CC1(CO)CCOCC1)C)Nc1cc(c2[nH]cnc2)ccc1
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)Nc1cccc(c1)c1cnc[nH]1)C
• InChI: InChI=1S/C18H24N4O3/c1-22(11-18(12-23)5-7-25-8-6-18)17(24)21-15-4-2-3-14(9-15)16-10-19-13-20-16/h2-4,9-10,13,23H,5-8,11-12H2,1H3,(H,19,20)(H,21,24)
• InChIKey: QQCHZZBSKJUTQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(hydroxymethyl)oxan-4-yl]methyl}-3-[3-(1H-imidazol-5-yl)phenyl]-1-methylurea
• IUPAC传统名: 1-{[4-(hydroxymethyl)oxan-4-yl]methyl}-3-[3-(3H-imidazol-4-yl)phenyl]-1-methylurea
• 别名: N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-N'-[3-(1H-imidazol-5-yl)phenyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 12.229588
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.21273157
• LogD (pH = 7.4): 0.24666956
• Log P: 0.29253578
• 摩尔折射率: 96.8259 cm^3
• 极化性: 37.570076 Å^3
• 极化表面积: 90.48 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: 4
• 质子供体: 3
• Log P: 0.91
• LOG S: -2.49
• 极化表面积: 90.48 Å^2
• 可自由旋转的化学键: 5