1-(4-ethoxy-2-fluorophenyl)-3-(2-methoxyethyl)-3-[(5-methylthiophen-2-yl)methyl]urea

• ChemBase编号: 749491
• 分子式: C18H23FN2O3S
• 平均质量: 366.4502232
• 单一同位素质量: 366.14134183
• SMILES: C(=O)(Nc1c(cc(cc1)OCC)F)N(Cc1sc(cc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)Nc1ccc(cc1F)OCC)Cc1ccc(s1)C
• InChI: InChI=1S/C18H23FN2O3S/c1-4-24-14-6-8-17(16(19)11-14)20-18(22)21(9-10-23-3)12-15-7-5-13(2)25-15/h5-8,11H,4,9-10,12H2,1-3H3,(H,20,22)
• InChIKey: NATQNSUVVZKWOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethoxy-2-fluorophenyl)-3-(2-methoxyethyl)-3-[(5-methylthiophen-2-yl)methyl]urea
• IUPAC传统名: 1-(4-ethoxy-2-fluorophenyl)-3-(2-methoxyethyl)-3-[(5-methylthiophen-2-yl)methyl]urea
• 别名: N'-(4-ethoxy-2-fluorophenyl)-N-(2-methoxyethyl)-N-[(5-methyl-2-thienyl)methyl]urea

理论计算性质

JChem

• Acid pKa: 11.604782
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9028409
• LogD (pH = 7.4): 3.9028153
• Log P: 3.902841
• 摩尔折射率: 98.4216 cm^3
• 极化性: 36.6482 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.28
• LOG S: -4.67
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8