N-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-(trifluoromethyl)benzamide

• ChemBase编号: 555000
• 分子式: C17H20F3NO3
• 平均质量: 343.3408096
• 单一同位素质量: 343.13952817
• SMILES: C(c1ccc(C(=O)NC2CC3(OCC2)CCOCC3)cc1)(F)(F)F
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C17H20F3NO3/c18-17(19,20)13-3-1-12(2-4-13)15(22)21-14-5-8-24-16(11-14)6-9-23-10-7-16/h1-4,14H,5-11H2,(H,21,22)
• InChIKey: PHYXZQRRDXHUQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-(trifluoromethyl)benzamide
• IUPAC传统名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-(trifluoromethyl)benzamide
• 别名: N-1,9-dioxaspiro[5.5]undec-4-yl-4-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.843775
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7715514
• LogD (pH = 7.4): 1.7715515
• Log P: 1.7715516
• 摩尔折射率: 82.8474 cm^3
• 极化性: 30.838621 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.34
• LOG S: -4.41
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 3