6-methyl-8-[2-(trifluoromethyl)morpholine-4-carbonyl]-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene

• ChemBase编号: 609667
• 分子式: C16H16F3N3O3
• 平均质量: 355.3117496
• 单一同位素质量: 355.11437605
• SMILES: c12c(c(C(=O)N3CC(C(F)(F)F)OCC3)c3c(n1)CCC3)c(no2)C
• Canonical SMILES: O=C(c1c2CCCc2nc2c1c(C)no2)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C16H16F3N3O3/c1-8-12-13(9-3-2-4-10(9)20-14(12)25-21-8)15(23)22-5-6-24-11(7-22)16(17,18)19/h11H,2-7H2,1H3
• InChIKey: NAILMEPSVXTNQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-8-[2-(trifluoromethyl)morpholine-4-carbonyl]-4-oxa-2,5-diazatricyclo[7.3.0.0^3,^7]dodeca-1(9),2,5,7-tetraene
• IUPAC传统名: 6-methyl-8-[2-(trifluoromethyl)morpholine-4-carbonyl]-4-oxa-2,5-diazatricyclo[7.3.0.0^3,^7]dodeca-1(9),2,5,7-tetraene
• 别名: 3-methyl-4-{[2-(trifluoromethyl)morpholin-4-yl]carbonyl}-6,7-dihydro-5H-cyclopenta[b]isoxazolo[4,5-e]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6137841
• LogD (pH = 7.4): 1.6137856
• Log P: 1.6137856
• 摩尔折射率: 81.7389 cm^3
• 极化性: 30.192856 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.86
• LOG S: -2.52
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 2