2-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-N-(4-fluoro-2-methylphenyl)acetamide

• ChemBase编号: 595439
• 分子式: C17H17FN2O3
• 平均质量: 316.3268832
• 单一同位素质量: 316.12232063
• SMILES: N(c1c(cc(cc1)F)C)C(=O)CNCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CNCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H17FN2O3/c1-11-6-13(18)3-4-14(11)20-17(21)9-19-8-12-2-5-15-16(7-12)23-10-22-15/h2-7,19H,8-10H2,1H3,(H,20,21)
• InChIKey: PSWLAOGQNXEVSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-N-(4-fluoro-2-methylphenyl)acetamide
• IUPAC传统名: 2-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-N-(4-fluoro-2-methylphenyl)acetamide
• 别名: 2-[(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-fluoro-2-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.864747
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3182814
• LogD (pH = 7.4): 2.049428
• Log P: 2.7232366
• 摩尔折射率: 84.6924 cm^3
• 极化性: 32.080246 Å^3
• 极化表面积: 59.59 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: 2.29
• LOG S: -3.46
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 5