1-(2-fluoro-4-methoxyphenyl)-3-methyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]urea

• ChemBase编号: 761388
• 分子式: C15H18FN3O2S
• 平均质量: 323.3857232
• 单一同位素质量: 323.11037605
• SMILES: C(=O)(Nc1c(cc(cc1)OC)F)N(CCc1c(ncs1)C)C
• Canonical SMILES: COc1ccc(c(c1)F)NC(=O)N(CCc1scnc1C)C
• InChI: InChI=1S/C15H18FN3O2S/c1-10-14(22-9-17-10)6-7-19(2)15(20)18-13-5-4-11(21-3)8-12(13)16/h4-5,8-9H,6-7H2,1-3H3,(H,18,20)
• InChIKey: FNHYXBLDRUVDMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.654935
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.245202
• LogD (pH = 7.4): 2.2455032
• Log P: 2.2455301
• 摩尔折射率: 85.1327 cm^3
• 极化性: 31.419352 Å^3
• 极化表面积: 54.46 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: 3
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.02
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5