N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide

• ChemBase编号: 457455
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: n1c(noc1CCC(=O)N[C@@H]1[C@H](c2c(C1)cccc2)N)c1ccccc1
• Canonical SMILES: O=C(N[C@H]1Cc2c([C@@H]1N)cccc2)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H20N4O2/c21-19-15-9-5-4-8-14(15)12-16(19)22-17(25)10-11-18-23-20(24-26-18)13-6-2-1-3-7-13/h1-9,16,19H,10-12,21H2,(H,22,25)/t16-,19-/m0/s1
• InChIKey: UYRXBIOYHREANT-LPHOPBHVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
• IUPAC传统名: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
• 别名: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.191092
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.24081913
• LogD (pH = 7.4): 1.3388679
• Log P: 2.6760495
• 摩尔折射率: 109.3505 cm^3
• 极化性: 38.357155 Å^3
• 极化表面积: 94.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.38
• LOG S: -4.63
• 极化表面积: 94.04 Å^2
• 可自由旋转的化学键: 5