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

• ChemBase编号: 614818
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1([nH]c2c(c1)cccc2)CN1CC(OCC1)CCNC(=O)NCC
• Canonical SMILES: CCNC(=O)NCCC1OCCN(C1)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C18H26N4O2/c1-2-19-18(23)20-8-7-16-13-22(9-10-24-16)12-15-11-14-5-3-4-6-17(14)21-15/h3-6,11,16,21H,2,7-10,12-13H2,1H3,(H2,19,20,23)
• InChIKey: QMPQLXQNZIHSEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.056327
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.14474829
• LogD (pH = 7.4): 1.0201287
• Log P: 1.1034334
• 摩尔折射率: 94.8904 cm^3
• 极化性: 37.780872 Å^3
• 极化表面积: 69.39 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: 3
• 质子供体: 3
• Log P: 0.82
• LOG S: -2.31
• 极化表面积: 69.39 Å^2
• 可自由旋转的化学键: 6