1-[4-(oxan-2-ylmethoxy)phenyl]-3-{2-[(pyridin-3-yl)amino]ethyl}urea

• ChemBase编号: 541022
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C(=O)(Nc1ccc(OCC2OCCCC2)cc1)NCCNc1cnccc1
• Canonical SMILES: O=C(Nc1ccc(cc1)OCC1CCCCO1)NCCNc1cccnc1
• InChI: InChI=1S/C20H26N4O3/c25-20(23-12-11-22-17-4-3-10-21-14-17)24-16-6-8-18(9-7-16)27-15-19-5-1-2-13-26-19/h3-4,6-10,14,19,22H,1-2,5,11-13,15H2,(H2,23,24,25)
• InChIKey: FLNJINVDGGSJNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(oxan-2-ylmethoxy)phenyl]-3-{2-[(pyridin-3-yl)amino]ethyl}urea
• IUPAC传统名: 1-[4-(oxan-2-ylmethoxy)phenyl]-3-[2-(pyridin-3-ylamino)ethyl]urea
• 别名: N-[2-(pyridin-3-ylamino)ethyl]-N'-[4-(tetrahydro-2H-pyran-2-ylmethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 14.199843
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.5870277
• LogD (pH = 7.4): 1.8580207
• Log P: 1.8633997
• 摩尔折射率: 105.9392 cm^3
• 极化性: 39.71694 Å^3
• 极化表面积: 84.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.56
• LOG S: -2.38
• 极化表面积: 84.51 Å^2
• 可自由旋转的化学键: 8