1-methyl-1-(1-methylpyrrolidin-3-yl)-3-(2-phenyl-1,3-benzoxazol-5-yl)urea

• ChemBase编号: 387675
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n1c(oc2c1cc(NC(=O)N(C1CN(CC1)C)C)cc2)c1ccccc1
• Canonical SMILES: CN1CCC(C1)N(C(=O)Nc1ccc2c(c1)nc(o2)c1ccccc1)C
• InChI: InChI=1S/C20H22N4O2/c1-23-11-10-16(13-23)24(2)20(25)21-15-8-9-18-17(12-15)22-19(26-18)14-6-4-3-5-7-14/h3-9,12,16H,10-11,13H2,1-2H3,(H,21,25)
• InChIKey: YBUZERBVDHVKQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.840778
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.06791048
• LogD (pH = 7.4): 1.7029808
• Log P: 2.662999
• 摩尔折射率: 111.7435 cm^3
• 极化性: 40.138363 Å^3
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.3
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 3