3-{[4-(dimethylamino)oxan-4-yl]methyl}-1-[4-(1,3-thiazol-4-yl)phenyl]urea

• ChemBase编号: 706543
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: n1c(c2ccc(NC(=O)NCC3(N(C)C)CCOCC3)cc2)csc1
• Canonical SMILES: CN(C1(CCOCC1)CNC(=O)Nc1ccc(cc1)c1ncsc1)C
• InChI: InChI=1S/C18H24N4O2S/c1-22(2)18(7-9-24-10-8-18)12-19-17(23)21-15-5-3-14(4-6-15)16-11-25-13-20-16/h3-6,11,13H,7-10,12H2,1-2H3,(H2,19,21,23)
• InChIKey: VLFKJZOYTKRGIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.216325
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5534834
• LogD (pH = 7.4): -0.011750082
• Log P: 1.6965545
• 摩尔折射率: 100.8512 cm^3
• 极化性: 39.441032 Å^3
• 极化表面积: 66.49 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: 2.62
• LOG S: -4.07
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 5