3-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-(oxan-3-ylmethyl)urea

• ChemBase编号: 785077
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(nc2c([nH]1)cccc2)c1ccc(NC(=O)NCC2COCCC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)c1nc2c([nH]1)cccc2)NCC1CCCOC1
• InChI: InChI=1S/C20H22N4O2/c25-20(21-12-14-4-3-11-26-13-14)22-16-9-7-15(8-10-16)19-23-17-5-1-2-6-18(17)24-19/h1-2,5-10,14H,3-4,11-13H2,(H,23,24)(H2,21,22,25)
• InChIKey: NPRJVFCTMNOVNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-(oxan-3-ylmethyl)urea
• IUPAC传统名: 3-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-(oxan-3-ylmethyl)urea
• 别名: N-[4-(1H-benzimidazol-2-yl)phenyl]-N'-(tetrahydro-2H-pyran-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 11.509816
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.7189746
• LogD (pH = 7.4): 2.8730242
• Log P: 2.8754587
• 摩尔折射率: 111.7012 cm^3
• 极化性: 40.10732 Å^3
• 极化表面积: 79.04 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: 3
• 质子供体: 3
• Log P: 2.96
• LOG S: -4.28
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 4