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

• ChemBase编号: 476351
• 分子式: C22H24F3NO3
• 平均质量: 407.4260696
• 单一同位素质量: 407.17082829
• SMILES: N(C(=O)c1ccc(C(F)(F)F)cc1)(C1CC1)Cc1cc(OC(COC)C)ccc1
• Canonical SMILES: COCC(Oc1cccc(c1)CN(C(=O)c1ccc(cc1)C(F)(F)F)C1CC1)C
• InChI: InChI=1S/C22H24F3NO3/c1-15(14-28-2)29-20-5-3-4-16(12-20)13-26(19-10-11-19)21(27)17-6-8-18(9-7-17)22(23,24)25/h3-9,12,15,19H,10-11,13-14H2,1-2H3
• InChIKey: WCCUYAHAFIBACK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.5510526
• LogD (pH = 7.4): 4.5510526
• Log P: 4.5510526
• 摩尔折射率: 104.6528 cm^3
• 极化性: 39.15663 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.14
• LOG S: -6.06
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7