1-(2-{4-[(2-methyl-1H-imidazol-4-yl)methyl]morpholin-2-yl}ethyl)-3-(propan-2-yl)urea

• ChemBase编号: 632750
• 分子式: C15H27N5O2
• 平均质量: 309.40718
• 单一同位素质量: 309.21647513
• SMILES: n1c(c[nH]c1C)CN1CC(OCC1)CCNC(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)NCCC1OCCN(C1)Cc1c[nH]c(n1)C)C
• InChI: InChI=1S/C15H27N5O2/c1-11(2)18-15(21)16-5-4-14-10-20(6-7-22-14)9-13-8-17-12(3)19-13/h8,11,14H,4-7,9-10H2,1-3H3,(H,17,19)(H2,16,18,21)
• InChIKey: UCEXEDRBXWSNOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.430331
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.6702362
• LogD (pH = 7.4): -0.51989067
• Log P: -0.41268817
• 摩尔折射率: 85.2185 cm^3
• 极化性: 33.015785 Å^3
• 极化表面积: 82.28 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: 3
• Log P: -1.34
• LOG S: -1.62
• 极化表面积: 82.28 Å^2
• 可自由旋转的化学键: 6