5-methoxy-9-[2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carbonyl]-1-oxa-9-azaspiro[5.5]undecane

• ChemBase编号: 682311
• 分子式: C19H22F3N3O3
• 平均质量: 397.3914896
• 单一同位素质量: 397.16132624
• SMILES: c1(nc2c([nH]1)ccc(C(=O)N1CCC3(CC1)OCCCC3OC)c2)C(F)(F)F
• Canonical SMILES: COC1CCCOC21CCN(CC2)C(=O)c1ccc2c(c1)nc([nH]2)C(F)(F)F
• InChI: InChI=1S/C19H22F3N3O3/c1-27-15-3-2-10-28-18(15)6-8-25(9-7-18)16(26)12-4-5-13-14(11-12)24-17(23-13)19(20,21)22/h4-5,11,15H,2-3,6-10H2,1H3,(H,23,24)
• InChIKey: UESHGJFMFBFFON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-9-[2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carbonyl]-1-oxa-9-azaspiro[5.5]undecane
• IUPAC传统名: 5-methoxy-9-[2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carbonyl]-1-oxa-9-azaspiro[5.5]undecane
• 别名: 5-methoxy-9-{[2-(trifluoromethyl)-1H-benzimidazol-5-yl]carbonyl}-1-oxa-9-azaspiro[5.5]undecane

理论计算性质

JChem

• Acid pKa: 8.73535
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1160505
• LogD (pH = 7.4): 2.0992682
• Log P: 2.1164336
• 摩尔折射率: 95.911 cm^3
• 极化性: 36.94095 Å^3
• 极化表面积: 67.45 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: 4
• 质子供体: 1
• Log P: 1.49
• LOG S: -3.37
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 3