3-[2-(morpholin-4-ylmethyl)phenyl]-1-[2-(pyridin-3-yloxy)propyl]urea

• ChemBase编号: 587784
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C(=O)(Nc1c(CN2CCOCC2)cccc1)NCC(Oc1cnccc1)C
• Canonical SMILES: O=C(Nc1ccccc1CN1CCOCC1)NCC(Oc1cccnc1)C
• InChI: InChI=1S/C20H26N4O3/c1-16(27-18-6-4-8-21-14-18)13-22-20(25)23-19-7-3-2-5-17(19)15-24-9-11-26-12-10-24/h2-8,14,16H,9-13,15H2,1H3,(H2,22,23,25)
• InChIKey: VOAZEYNPOBVXMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(morpholin-4-ylmethyl)phenyl]-1-[2-(pyridin-3-yloxy)propyl]urea
• IUPAC传统名: 3-[2-(morpholin-4-ylmethyl)phenyl]-1-[2-(pyridin-3-yloxy)propyl]urea
• 别名: N-[2-(morpholin-4-ylmethyl)phenyl]-N'-[2-(pyridin-3-yloxy)propyl]urea

理论计算性质

JChem

• Acid pKa: 13.09917
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.808628
• LogD (pH = 7.4): 1.6385508
• Log P: 1.6669352
• 摩尔折射率: 104.9257 cm^3
• 极化性: 40.09697 Å^3
• 极化表面积: 75.72 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: 5
• 质子供体: 2
• Log P: 1.27
• LOG S: -2.98
• 极化表面积: 75.72 Å^2
• 可自由旋转的化学键: 7