N-cyclohexyl-3-[2-(dimethylamino)-2-(2-fluorophenyl)acetamido]propanamide

• ChemBase编号: 609130
• 分子式: C19H28FN3O2
• 平均质量: 349.4429232
• 单一同位素质量: 349.21655537
• SMILES: c1(C(C(=O)NCCC(=O)NC2CCCCC2)N(C)C)c(F)cccc1
• Canonical SMILES: O=C(NC1CCCCC1)CCNC(=O)C(c1ccccc1F)N(C)C
• InChI: InChI=1S/C19H28FN3O2/c1-23(2)18(15-10-6-7-11-16(15)20)19(25)21-13-12-17(24)22-14-8-4-3-5-9-14/h6-7,10-11,14,18H,3-5,8-9,12-13H2,1-2H3,(H,21,25)(H,22,24)
• InChIKey: LDXASBZTASNYKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-[2-(dimethylamino)-2-(2-fluorophenyl)acetamido]propanamide
• IUPAC传统名: N-cyclohexyl-3-[2-(dimethylamino)-2-(2-fluorophenyl)acetamido]propanamide
• 别名: N~1~-cyclohexyl-N~3~-[(dimethylamino)(2-fluorophenyl)acetyl]-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 14.420293
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2852118
• LogD (pH = 7.4): 2.0661314
• Log P: 2.0950177
• 摩尔折射率: 95.883 cm^3
• 极化性: 37.14579 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.58
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7