3-[(2-methyl-1H-1,3-benzodiazol-6-yl)methyl]-1-[4-(oxolan-2-ylmethoxy)phenyl]urea

• ChemBase编号: 709702
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: n1c([nH]c2c1ccc(c2)CNC(=O)Nc1ccc(OCC2OCCC2)cc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)OCC1CCCO1)NCc1ccc2c(c1)[nH]c(n2)C
• InChI: InChI=1S/C21H24N4O3/c1-14-23-19-9-4-15(11-20(19)24-14)12-22-21(26)25-16-5-7-17(8-6-16)28-13-18-3-2-10-27-18/h4-9,11,18H,2-3,10,12-13H2,1H3,(H,23,24)(H2,22,25,26)
• InChIKey: KCWVPYPPTYXWQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-methyl-1H-1,3-benzodiazol-6-yl)methyl]-1-[4-(oxolan-2-ylmethoxy)phenyl]urea
• IUPAC传统名: 3-[(2-methyl-3H-1,3-benzodiazol-5-yl)methyl]-1-[4-(oxolan-2-ylmethoxy)phenyl]urea
• 别名: N-[(2-methyl-1H-benzimidazol-6-yl)methyl]-N'-[4-(tetrahydrofuran-2-ylmethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.59873
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.7171137
• LogD (pH = 7.4): 2.4632297
• Log P: 2.4958005
• 摩尔折射率: 107.1761 cm^3
• 极化性: 41.855003 Å^3
• 极化表面积: 88.27 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: 4
• 质子供体: 3
• Log P: 1.72
• LOG S: -3.44
• 极化表面积: 88.27 Å^2
• 可自由旋转的化学键: 6