3-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-1-[3-(morpholin-4-yl)propyl]urea

• ChemBase编号: 680752
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1(c(ncc1)C)c1ccc(NC(=O)NCCCN2CCOCC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)n1ccnc1C)NCCCN1CCOCC1
• InChI: InChI=1S/C18H25N5O2/c1-15-19-8-10-23(15)17-5-3-16(4-6-17)21-18(24)20-7-2-9-22-11-13-25-14-12-22/h3-6,8,10H,2,7,9,11-14H2,1H3,(H2,20,21,24)
• InChIKey: FQDFKHFMBRGQMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-1-[3-(morpholin-4-yl)propyl]urea
• IUPAC传统名: 3-[4-(2-methylimidazol-1-yl)phenyl]-1-[3-(morpholin-4-yl)propyl]urea
• 别名: N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-N'-(3-morpholin-4-ylpropyl)urea

理论计算性质

JChem

• Acid pKa: 14.956333
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5818768
• LogD (pH = 7.4): 0.5769896
• Log P: 0.84741974
• 摩尔折射率: 108.8425 cm^3
• 极化性: 37.72961 Å^3
• 极化表面积: 71.42 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: 1.1
• LOG S: -2.64
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 6