2-(dimethylamino)-2-(2-fluorophenyl)-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]acetamide

• ChemBase编号: 363712
• 分子式: C19H20FN3O3
• 平均质量: 357.3788032
• 单一同位素质量: 357.14886974
• SMILES: n1c(oc2c1cc(cc2)OC)CNC(=O)C(c1c(F)cccc1)N(C)C
• Canonical SMILES: COc1ccc2c(c1)nc(o2)CNC(=O)C(c1ccccc1F)N(C)C
• InChI: InChI=1S/C19H20FN3O3/c1-23(2)18(13-6-4-5-7-14(13)20)19(24)21-11-17-22-15-10-12(25-3)8-9-16(15)26-17/h4-10,18H,11H2,1-3H3,(H,21,24)
• InChIKey: WCVVPHZUFFKTLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]acetamide
• 别名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.479416
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3412794
• LogD (pH = 7.4): 2.1217122
• Log P: 2.1506054
• 摩尔折射率: 94.4338 cm^3
• 极化性: 37.530357 Å^3
• 极化表面积: 67.6 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: 5
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.46
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6