3-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1-(6-methyl-2H-1,3-benzodioxol-5-yl)urea

• ChemBase编号: 681073
• 分子式: C16H20N4O4
• 平均质量: 332.3544
• 单一同位素质量: 332.14845514
• SMILES: c1(n(cnc1)CCOC)CNC(=O)Nc1cc2c(cc1C)OCO2
• Canonical SMILES: COCCn1cncc1CNC(=O)Nc1cc2OCOc2cc1C
• InChI: InChI=1S/C16H20N4O4/c1-11-5-14-15(24-10-23-14)6-13(11)19-16(21)18-8-12-7-17-9-20(12)3-4-22-2/h5-7,9H,3-4,8,10H2,1-2H3,(H2,18,19,21)
• InChIKey: PZJWXZLUEWDMBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1-(6-methyl-2H-1,3-benzodioxol-5-yl)urea
• IUPAC传统名: 3-{[3-(2-methoxyethyl)imidazol-4-yl]methyl}-1-(6-methyl-2H-1,3-benzodioxol-5-yl)urea
• 别名: N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N'-(6-methyl-1,3-benzodioxol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.760736
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.46851602
• LogD (pH = 7.4): 0.90901685
• Log P: 0.9404464
• 摩尔折射率: 88.6876 cm^3
• 极化性: 33.183662 Å^3
• 极化表面积: 86.64 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: 5
• 质子供体: 2
• Log P: 0.93
• LOG S: -2.42
• 极化表面积: 86.64 Å^2
• 可自由旋转的化学键: 6