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

• ChemBase编号: 709993
• 分子式: C16H18N8O2S
• 平均质量: 386.43152
• 单一同位素质量: 386.12734286
• SMILES: c1(nc(cs1)CNC(=O)Nc1cc(n2nnnc2)ccc1)N1CCOCC1
• Canonical SMILES: O=C(Nc1cccc(c1)n1cnnn1)NCc1csc(n1)N1CCOCC1
• InChI: InChI=1S/C16H18N8O2S/c25-15(19-12-2-1-3-14(8-12)24-11-18-21-22-24)17-9-13-10-27-16(20-13)23-4-6-26-7-5-23/h1-3,8,10-11H,4-7,9H2,(H2,17,19,25)
• InChIKey: LQHHCOQESXAJKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.268631
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.1766857
• LogD (pH = 7.4): 1.1770372
• Log P: 1.1770422
• 摩尔折射率: 103.7045 cm^3
• 极化性: 37.607143 Å^3
• 极化表面积: 110.09 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: 6
• 质子供体: 2
• Log P: -0.7
• LOG S: -2.73
• 极化表面积: 110.09 Å^2
• 可自由旋转的化学键: 5