3-methyl-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)-5,6-dihydro-1,4-dioxine-2-carboxamide

• ChemBase编号: 585333
• 分子式: C19H17F3N2O4
• 平均质量: 394.3444896
• 单一同位素质量: 394.11404169
• SMILES: C1(=C(OCCO1)C)C(=O)NCc1c(Oc2cc(C(F)(F)F)ccc2)nccc1
• Canonical SMILES: O=C(C1=C(C)OCCO1)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H17F3N2O4/c1-12-16(27-9-8-26-12)17(25)24-11-13-4-3-7-23-18(13)28-15-6-2-5-14(10-15)19(20,21)22/h2-7,10H,8-9,11H2,1H3,(H,24,25)
• InChIKey: BOGBXPVFIBUNKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)-5,6-dihydro-1,4-dioxine-2-carboxamide
• IUPAC传统名: 3-methyl-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)-5,6-dihydro-1,4-dioxine-2-carboxamide
• 别名: 3-methyl-N-({2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl}methyl)-5,6-dihydro-1,4-dioxine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.570967
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.446408
• LogD (pH = 7.4): 2.446447
• Log P: 2.4464736
• 摩尔折射率: 96.2916 cm^3
• 极化性: 35.44214 Å^3
• 极化表面积: 69.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.99
• LOG S: -5.79
• 极化表面积: 69.68 Å^2
• 可自由旋转的化学键: 5