1-[2-(morpholin-4-ylmethyl)phenyl]-3-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}urea

• ChemBase编号: 485412
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: n1c(scc1CNC(=O)Nc1c(CN2CCOCC2)cccc1)C(C)C
• Canonical SMILES: O=C(Nc1ccccc1CN1CCOCC1)NCc1csc(n1)C(C)C
• InChI: InChI=1S/C19H26N4O2S/c1-14(2)18-21-16(13-26-18)11-20-19(24)22-17-6-4-3-5-15(17)12-23-7-9-25-10-8-23/h3-6,13-14H,7-12H2,1-2H3,(H2,20,22,24)
• InChIKey: MTYCGWLKLKSLPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.074538
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8642654
• LogD (pH = 7.4): 2.62786
• Log P: 2.6553078
• 摩尔折射率: 105.0525 cm^3
• 极化性: 39.85749 Å^3
• 极化表面积: 66.49 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: 1.61
• LOG S: -3.31
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 6