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

• ChemBase编号: 670454
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1(cnc2c1cccc2)c1ccc(NC(=O)N(CC2OCCC2)CC)cc1
• Canonical SMILES: CCN(C(=O)Nc1ccc(cc1)n1cnc2c1cccc2)CC1CCCO1
• InChI: InChI=1S/C21H24N4O2/c1-2-24(14-18-6-5-13-27-18)21(26)23-16-9-11-17(12-10-16)25-15-22-19-7-3-4-8-20(19)25/h3-4,7-12,15,18H,2,5-6,13-14H2,1H3,(H,23,26)
• InChIKey: XKYJQKXRHGRTLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.750662
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0926511
• LogD (pH = 7.4): 3.2651596
• Log P: 3.2680526
• 摩尔折射率: 116.2985 cm^3
• 极化性: 41.960114 Å^3
• 极化表面积: 59.39 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: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.36
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5