1-[7-(1H-imidazol-1-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3-(oxolan-2-ylmethyl)urea

• ChemBase编号: 788377
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: c1(c(cc2c(c1)OCCO2)NC(=O)NCC1OCCC1)n1cncc1
• Canonical SMILES: O=C(Nc1cc2OCCOc2cc1n1cncc1)NCC1CCCO1
• InChI: InChI=1S/C17H20N4O4/c22-17(19-10-12-2-1-5-23-12)20-13-8-15-16(25-7-6-24-15)9-14(13)21-4-3-18-11-21/h3-4,8-9,11-12H,1-2,5-7,10H2,(H2,19,20,22)
• InChIKey: HHKHDYCTTXJWQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(1H-imidazol-1-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3-(oxolan-2-ylmethyl)urea
• IUPAC传统名: 1-[7-(imidazol-1-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3-(oxolan-2-ylmethyl)urea
• 别名: N-[7-(1H-imidazol-1-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]-N'-(tetrahydrofuran-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 12.952791
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3234052
• LogD (pH = 7.4): 0.7643375
• Log P: 0.79597276
• 摩尔折射率: 101.6549 cm^3
• 极化性: 35.108765 Å^3
• 极化表面积: 86.64 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: 2
• Log P: 0.57
• LOG S: -2.2
• 极化表面积: 86.64 Å^2
• 可自由旋转的化学键: 4