1-[(1,3-dimethylpyrrolidin-3-yl)methyl]-1-methyl-3-(2-phenyl-1,3-benzoxazol-5-yl)urea

• ChemBase编号: 821529
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: n1c(oc2c1cc(NC(=O)N(CC1(CN(CC1)C)C)C)cc2)c1ccccc1
• Canonical SMILES: CN1CCC(C1)(C)CN(C(=O)Nc1ccc2c(c1)nc(o2)c1ccccc1)C
• InChI: InChI=1S/C22H26N4O2/c1-22(11-12-25(2)14-22)15-26(3)21(27)23-17-9-10-19-18(13-17)24-20(28-19)16-7-5-4-6-8-16/h4-10,13H,11-12,14-15H2,1-3H3,(H,23,27)
• InChIKey: HMUXOMZTMDBCAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1,3-dimethylpyrrolidin-3-yl)methyl]-1-methyl-3-(2-phenyl-1,3-benzoxazol-5-yl)urea
• IUPAC传统名: 1-[(1,3-dimethylpyrrolidin-3-yl)methyl]-1-methyl-3-(2-phenyl-1,3-benzoxazol-5-yl)urea
• 别名: N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-N-methyl-N'-(2-phenyl-1,3-benzoxazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 12.86584
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.15331945
• LogD (pH = 7.4): 1.8095016
• Log P: 3.2728992
• 摩尔折射率: 121.07 cm^3
• 极化性: 43.828697 Å^3
• 极化表面积: 61.61 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: 4
• 质子供体: 1
• Log P: 3.75
• LOG S: -5.16
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 4