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

• ChemBase编号: 564694
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: C(=O)(Nc1c(CN2CCOCC2)cccc1)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: O=C(N(Cc1[nH]cc(n1)C)C)Nc1ccccc1CN1CCOCC1
• InChI: InChI=1S/C18H25N5O2/c1-14-11-19-17(20-14)13-22(2)18(24)21-16-6-4-3-5-15(16)12-23-7-9-25-10-8-23/h3-6,11H,7-10,12-13H2,1-2H3,(H,19,20)(H,21,24)
• InChIKey: MZCKWNCOQRYBEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.900476
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5595947
• LogD (pH = 7.4): 0.8116157
• Log P: 0.8581988
• 摩尔折射率: 98.4942 cm^3
• 极化性: 37.05603 Å^3
• 极化表面积: 73.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.05
• LOG S: -2.97
• 极化表面积: 73.49 Å^2
• 可自由旋转的化学键: 5