N-cyclopropyl-4-fluoro-N-({3-[(1-methoxypropan-2-yl)oxy]phenyl}methyl)benzamide

• ChemBase编号: 581238
• 分子式: C21H24FNO3
• 平均质量: 357.4185632
• 单一同位素质量: 357.17402185
• SMILES: N(C(=O)c1ccc(cc1)F)(C1CC1)Cc1cc(OC(COC)C)ccc1
• Canonical SMILES: COCC(Oc1cccc(c1)CN(C(=O)c1ccc(cc1)F)C1CC1)C
• InChI: InChI=1S/C21H24FNO3/c1-15(14-25-2)26-20-5-3-4-16(12-20)13-23(19-10-11-19)21(24)17-6-8-18(22)9-7-17/h3-9,12,15,19H,10-11,13-14H2,1-2H3
• InChIKey: DNULZPFJYMUXHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-fluoro-N-({3-[(1-methoxypropan-2-yl)oxy]phenyl}methyl)benzamide
• IUPAC传统名: N-cyclopropyl-4-fluoro-N-({3-[(1-methoxypropan-2-yl)oxy]phenyl}methyl)benzamide
• 别名: N-cyclopropyl-4-fluoro-N-[3-(2-methoxy-1-methylethoxy)benzyl]benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.815906
• LogD (pH = 7.4): 3.815906
• Log P: 3.815906
• 摩尔折射率: 98.8955 cm^3
• 极化性: 37.78368 Å^3
• 极化表面积: 38.77 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: 3
• 质子供体: 0
• Log P: 3.34
• LOG S: -4.89
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7