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

• ChemBase编号: 459839
• 分子式: C17H27N3O
• 平均质量: 289.41578
• 单一同位素质量: 289.2154125
• SMILES: C(=O)(Nc1ccc(cc1)C(C)C)NCC1CN(CC1)CC
• Canonical SMILES: CCN1CCC(C1)CNC(=O)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C17H27N3O/c1-4-20-10-9-14(12-20)11-18-17(21)19-16-7-5-15(6-8-16)13(2)3/h5-8,13-14H,4,9-12H2,1-3H3,(H2,18,19,21)
• InChIKey: XKAVGBOXPUQVSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 2
• Log P: 3.41
• LOG S: -4.22

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.906554
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.5325551
• LogD (pH = 7.4): 0.90602314
• Log P: 2.7872987
• 摩尔折射率: 89.0031 cm^3
• 极化性: 33.641644 Å^3
• 极化表面积: 44.37 Å^2