3-methyl-1-[4-methyl-3-(propan-2-yl)phenyl]-3-(1-methylpyrrolidin-3-yl)urea

• ChemBase编号: 596949
• 分子式: C17H27N3O
• 平均质量: 289.41578
• 单一同位素质量: 289.2154125
• SMILES: C(=O)(N(C1CN(CC1)C)C)Nc1cc(c(cc1)C)C(C)C
• Canonical SMILES: CN1CCC(C1)N(C(=O)Nc1ccc(c(c1)C(C)C)C)C
• InChI: InChI=1S/C17H27N3O/c1-12(2)16-10-14(7-6-13(16)3)18-17(21)20(5)15-8-9-19(4)11-15/h6-7,10,12,15H,8-9,11H2,1-5H3,(H,18,21)
• InChIKey: NHJUXSJGRPQIEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[4-methyl-3-(propan-2-yl)phenyl]-3-(1-methylpyrrolidin-3-yl)urea
• IUPAC传统名: 1-(3-isopropyl-4-methylphenyl)-3-methyl-3-(1-methylpyrrolidin-3-yl)urea
• 别名: N'-(3-isopropyl-4-methylphenyl)-N-methyl-N-(1-methylpyrrolidin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 13.776365
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.29209363
• LogD (pH = 7.4): 2.0607576
• Log P: 3.0500398
• 摩尔折射率: 89.2088 cm^3
• 极化性: 33.56317 Å^3
• 极化表面积: 35.58 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: 2
• 质子供体: 1
• Log P: 2.99
• LOG S: -3.86
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3