N-[(3,5-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)formamido]propanamide

• ChemBase编号: 368456
• 分子式: C19H21FN2O4
• 平均质量: 360.3794432
• 单一同位素质量: 360.14853538
• SMILES: C(=O)(c1ccc(cc1)F)NCCC(=O)NCc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(CNC(=O)CCNC(=O)c2ccc(cc2)F)cc(c1)OC
• InChI: InChI=1S/C19H21FN2O4/c1-25-16-9-13(10-17(11-16)26-2)12-22-18(23)7-8-21-19(24)14-3-5-15(20)6-4-14/h3-6,9-11H,7-8,12H2,1-2H3,(H,21,24)(H,22,23)
• InChIKey: FZEAZQAXSHMVQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)formamido]propanamide
• IUPAC传统名: N-[(3,5-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)formamido]propanamide
• 别名: N-{3-[(3,5-dimethoxybenzyl)amino]-3-oxopropyl}-4-fluorobenzamide

理论计算性质

JChem

• LogD (pH = 5.5): 1.7311239
• LogD (pH = 7.4): 1.7311242
• Log P: 1.7311242
• 摩尔折射率: 95.2914 cm^3
• 极化性: 36.075546 Å^3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.269489
• 质子受体: 4
• 质子供体: 2

Provided by Chembridge

• Log P: 2.52
• LOG S: -3.98
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 2