3-ethyl-1-{2-[4-(pyridin-2-ylmethyl)morpholin-2-yl]ethyl}urea

• ChemBase编号: 320268
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: N1(Cc2ncccc2)CC(OCC1)CCNC(=O)NCC
• Canonical SMILES: CCNC(=O)NCCC1OCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C15H24N4O2/c1-2-16-15(20)18-8-6-14-12-19(9-10-21-14)11-13-5-3-4-7-17-13/h3-5,7,14H,2,6,8-12H2,1H3,(H2,16,18,20)
• InChIKey: RTNAGMNUWSOEHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-{2-[4-(pyridin-2-ylmethyl)morpholin-2-yl]ethyl}urea
• IUPAC传统名: 3-ethyl-1-{2-[4-(pyridin-2-ylmethyl)morpholin-2-yl]ethyl}urea
• 别名: N-ethyl-N'-{2-[4-(pyridin-2-ylmethyl)morpholin-2-yl]ethyl}urea

理论计算性质

JChem

• Acid pKa: 14.941266
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5180004
• LogD (pH = 7.4): -0.061961703
• Log P: -0.051530316
• 摩尔折射率: 81.2473 cm^3
• 极化性: 31.682753 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.6
• LOG S: -0.83
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 6