3-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-1-[2-(morpholin-4-ylmethyl)phenyl]urea

• ChemBase编号: 390797
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n1(c(ncc1)CC)CCNC(=O)Nc1c(CN2CCOCC2)cccc1
• Canonical SMILES: CCc1nccn1CCNC(=O)Nc1ccccc1CN1CCOCC1
• InChI: InChI=1S/C19H27N5O2/c1-2-18-20-7-9-24(18)10-8-21-19(25)22-17-6-4-3-5-16(17)15-23-11-13-26-14-12-23/h3-7,9H,2,8,10-15H2,1H3,(H2,21,22,25)
• InChIKey: CMCQTQYUKSMQKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 0.56
• LOG S: -2.29
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4

JChem

• LogD (pH = 5.5): -0.22896244
• LogD (pH = 7.4): 1.3321444
• Log P: 1.5545105
• 摩尔折射率: 103.1197 cm^3
• 极化性: 38.894768 Å^3
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.104939
• 质子受体: 4
• 质子供体: 2