2-(morpholin-4-yl)-N-({7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)propanamide

• ChemBase编号: 501386
• 分子式: C23H25F3N2O3
• 平均质量: 434.4514096
• 单一同位素质量: 434.18172733
• SMILES: c12c(c3c(C(F)(F)F)cccc3)cccc2CC(O1)CNC(=O)C(N1CCOCC1)C
• Canonical SMILES: O=C(C(N1CCOCC1)C)NCC1Cc2c(O1)c(ccc2)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C23H25F3N2O3/c1-15(28-9-11-30-12-10-28)22(29)27-14-17-13-16-5-4-7-19(21(16)31-17)18-6-2-3-8-20(18)23(24,25)26/h2-8,15,17H,9-14H2,1H3,(H,27,29)
• InChIKey: BBNBBRSUFKJKII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-4-yl)-N-({7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)propanamide
• IUPAC传统名: 2-(morpholin-4-yl)-N-({7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)propanamide
• 别名: 2-(4-morpholinyl)-N-({7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.97045
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3297758
• LogD (pH = 7.4): 3.6965163
• Log P: 3.703929
• 摩尔折射率: 111.0019 cm^3
• 极化性: 43.297523 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 4.82
• LOG S: -4.07
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5