3-methyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1-[2-(morpholin-4-ylmethyl)phenyl]urea

• ChemBase编号: 400766
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: C(=O)(Nc1c(CN2CCOCC2)cccc1)N(CCc1c(ncs1)C)C
• Canonical SMILES: O=C(N(CCc1scnc1C)C)Nc1ccccc1CN1CCOCC1
• InChI: InChI=1S/C19H26N4O2S/c1-15-18(26-14-20-15)7-8-22(2)19(24)21-17-6-4-3-5-16(17)13-23-9-11-25-12-10-23/h3-6,14H,7-13H2,1-2H3,(H,21,24)
• InChIKey: ZVCPMUPXOFEUPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1-[2-(morpholin-4-ylmethyl)phenyl]urea
• IUPAC传统名: 3-methyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1-[2-(morpholin-4-ylmethyl)phenyl]urea
• 别名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-N'-[2-(morpholin-4-ylmethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.9798975
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1929219
• LogD (pH = 7.4): 1.955973
• Log P: 1.9833958
• 摩尔折射率: 106.0703 cm^3
• 极化性: 39.856857 Å^3
• 极化表面积: 57.7 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: 1
• Log P: 0.81
• LOG S: -2.62
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6