N-[(2,3-dimethoxyphenyl)methyl]-3-[(2-fluorophenyl)formamido]propanamide

• ChemBase编号: 733248
• 分子式: C19H21FN2O4
• 平均质量: 360.3794432
• 单一同位素质量: 360.14853538
• SMILES: c1(C(=O)NCCC(=O)NCc2c(c(OC)ccc2)OC)c(F)cccc1
• Canonical SMILES: COc1c(cccc1OC)CNC(=O)CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C19H21FN2O4/c1-25-16-9-5-6-13(18(16)26-2)12-22-17(23)10-11-21-19(24)14-7-3-4-8-15(14)20/h3-9H,10-12H2,1-2H3,(H,21,24)(H,22,23)
• InChIKey: TXDJGPJLOQMACQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethoxyphenyl)methyl]-3-[(2-fluorophenyl)formamido]propanamide
• IUPAC传统名: N-[(2,3-dimethoxyphenyl)methyl]-3-[(2-fluorophenyl)formamido]propanamide
• 别名: N-{3-[(2,3-dimethoxybenzyl)amino]-3-oxopropyl}-2-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 13.233624
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7311242
• LogD (pH = 7.4): 1.7311237
• Log P: 1.7311242
• 摩尔折射率: 95.2914 cm^3
• 极化性: 36.07931 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.76
• LOG S: -3.33
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 8