(2S)-2-acetamido-N-({5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)propanamide

• ChemBase编号: 611232
• 分子式: C21H21F3N2O4
• 平均质量: 422.3976496
• 单一同位素质量: 422.14534182
• SMILES: C(Oc1cc(c2cc3c(OC(C3)CNC(=O)[C@@H](NC(=O)C)C)cc2)ccc1)(F)(F)F
• Canonical SMILES: CC(=O)N[C@H](C(=O)NCC1Cc2c(O1)ccc(c2)c1cccc(c1)OC(F)(F)F)C
• InChI: InChI=1S/C21H21F3N2O4/c1-12(26-13(2)27)20(28)25-11-18-10-16-8-15(6-7-19(16)29-18)14-4-3-5-17(9-14)30-21(22,23)24/h3-9,12,18H,10-11H2,1-2H3,(H,25,28)(H,26,27)/t12-,18?/m0/s1
• InChIKey: LHTTZZDPKJWVAV-RSXQAXDFSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-acetamido-N-({5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)propanamide
• IUPAC传统名: (2S)-2-acetamido-N-({5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)propanamide
• 别名: N~2~-acetyl-N~1~-({5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-L-alaninamide

理论计算性质

JChem

• Acid pKa: 12.805638
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.478911
• LogD (pH = 7.4): 3.4789093
• Log P: 3.478911
• 摩尔折射率: 98.3985 cm^3
• 极化性: 40.106625 Å^3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.87
• LOG S: -5.08
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 6