1-(adamantan-1-yl)-3-[2-(4-ethylmorpholin-2-yl)ethyl]urea

• ChemBase编号: 378333
• 分子式: C19H33N3O2
• 平均质量: 335.48422
• 单一同位素质量: 335.25727731
• SMILES: C12(NC(=O)NCCC3OCCN(C3)CC)CC3CC(C1)CC(C2)C3
• Canonical SMILES: CCN1CCOC(C1)CCNC(=O)NC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C19H33N3O2/c1-2-22-5-6-24-17(13-22)3-4-20-18(23)21-19-10-14-7-15(11-19)9-16(8-14)12-19/h14-17H,2-13H2,1H3,(H2,20,21,23)
• InChIKey: CMMHCLTWAUZJNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(adamantan-1-yl)-3-[2-(4-ethylmorpholin-2-yl)ethyl]urea
• IUPAC传统名: 1-(adamantan-1-yl)-3-[2-(4-ethylmorpholin-2-yl)ethyl]urea
• 别名: N-1-adamantyl-N'-[2-(4-ethylmorpholin-2-yl)ethyl]urea

理论计算性质

JChem

• LogD (pH = 5.5): -0.5067547
• LogD (pH = 7.4): 1.1163888
• Log P: 1.4516035
• 摩尔折射率: 94.9306 cm^3
• 极化性: 37.373486 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.249476
• 质子受体: 3
• 质子供体: 2

Provided by Chembridge

• Log P: 2.27
• LOG S: -3.58
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2