2-(dimethylamino)-2-(3-fluorophenyl)-N-[(4-methyl-1,3-benzoxazol-2-yl)methyl]acetamide

• ChemBase编号: 674804
• 分子式: C19H20FN3O2
• 平均质量: 341.3794032
• 单一同位素质量: 341.15395512
• SMILES: n1c2c(oc1CNC(=O)C(c1cc(F)ccc1)N(C)C)cccc2C
• Canonical SMILES: CN(C(c1cccc(c1)F)C(=O)NCc1oc2c(n1)c(C)ccc2)C
• InChI: InChI=1S/C19H20FN3O2/c1-12-6-4-9-15-17(12)22-16(25-15)11-21-19(24)18(23(2)3)13-7-5-8-14(20)10-13/h4-10,18H,11H2,1-3H3,(H,21,24)
• InChIKey: KTDVKBVQJWCNKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[(4-methyl-1,3-benzoxazol-2-yl)methyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[(4-methyl-1,3-benzoxazol-2-yl)methyl]acetamide
• 别名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[(4-methyl-1,3-benzoxazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.03492
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4035735
• LogD (pH = 7.4): 2.7012267
• Log P: 2.8216982
• 摩尔折射率: 93.0118 cm^3
• 极化性: 36.76843 Å^3
• 极化表面积: 58.37 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: 1
• Log P: 2.89
• LOG S: -4.16
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5