1-(methoxymethyl)-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)cyclopropane-1-carboxamide

• ChemBase编号: 755433
• 分子式: C19H19F3N2O3
• 平均质量: 380.3609696
• 单一同位素质量: 380.13477714
• SMILES: C1(C(=O)NCc2c(Oc3cc(C(F)(F)F)ccc3)nccc2)(CC1)COC
• Canonical SMILES: COCC1(CC1)C(=O)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H19F3N2O3/c1-26-12-18(7-8-18)17(25)24-11-13-4-3-9-23-16(13)27-15-6-2-5-14(10-15)19(20,21)22/h2-6,9-10H,7-8,11-12H2,1H3,(H,24,25)
• InChIKey: FOGHUTRMDGFMAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(methoxymethyl)-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)cyclopropane-1-carboxamide
• IUPAC传统名: 1-(methoxymethyl)-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)cyclopropane-1-carboxamide
• 别名: 1-(methoxymethyl)-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.407984
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3708823
• LogD (pH = 7.4): 3.3709464
• Log P: 3.3709476
• 摩尔折射率: 92.7724 cm^3
• 极化性: 34.936073 Å^3
• 极化表面积: 60.45 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: 1
• Log P: 0.92
• LOG S: -2.76
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 7