1-[3-(dimethylamino)phenyl]-3-[4-(pyrrolidin-1-yl)butyl]urea

• ChemBase编号: 397451
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: C(=O)(Nc1cc(N(C)C)ccc1)NCCCCN1CCCC1
• Canonical SMILES: O=C(Nc1cccc(c1)N(C)C)NCCCCN1CCCC1
• InChI: InChI=1S/C17H28N4O/c1-20(2)16-9-7-8-15(14-16)19-17(22)18-10-3-4-11-21-12-5-6-13-21/h7-9,14H,3-6,10-13H2,1-2H3,(H2,18,19,22)
• InChIKey: PUUJRVIGXLLCBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(dimethylamino)phenyl]-3-[4-(pyrrolidin-1-yl)butyl]urea
• IUPAC传统名: 1-[3-(dimethylamino)phenyl]-3-[4-(pyrrolidin-1-yl)butyl]urea
• 别名: N-[3-(dimethylamino)phenyl]-N'-(4-pyrrolidin-1-ylbutyl)urea

理论计算性质

JChem

• Acid pKa: 13.46778
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2522799
• LogD (pH = 7.4): -0.18794318
• Log P: 2.210895
• 摩尔折射率: 93.9931 cm^3
• 极化性: 34.855118 Å^3
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.93
• LOG S: -3.92
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 7