3-cyclopentyl-3-[2-(dimethylamino)ethyl]-1-[4-(pyridin-3-yloxy)phenyl]urea

• ChemBase编号: 512835
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: C(=O)(N(CCN(C)C)C1CCCC1)Nc1ccc(Oc2cnccc2)cc1
• Canonical SMILES: CN(CCN(C(=O)Nc1ccc(cc1)Oc1cccnc1)C1CCCC1)C
• InChI: InChI=1S/C21H28N4O2/c1-24(2)14-15-25(18-6-3-4-7-18)21(26)23-17-9-11-19(12-10-17)27-20-8-5-13-22-16-20/h5,8-13,16,18H,3-4,6-7,14-15H2,1-2H3,(H,23,26)
• InChIKey: LSUQISPGNSZCST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentyl-3-[2-(dimethylamino)ethyl]-1-[4-(pyridin-3-yloxy)phenyl]urea
• IUPAC传统名: 3-cyclopentyl-3-[2-(dimethylamino)ethyl]-1-[4-(pyridin-3-yloxy)phenyl]urea
• 别名: N-cyclopentyl-N-[2-(dimethylamino)ethyl]-N'-[4-(pyridin-3-yloxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.846349
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.080653474
• LogD (pH = 7.4): 1.8830234
• Log P: 2.9807239
• 摩尔折射率: 107.9073 cm^3
• 极化性: 41.301575 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.61
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7