3-(3-hydroxy-1,2-oxazol-5-yl)-1-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]propan-1-one

• ChemBase编号: 328327
• 分子式: C18H20N2O5
• 平均质量: 344.3618
• 单一同位素质量: 344.13722175
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CCc1cc(no1)O)c1c(OC2)cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)CCc1onc(c1)O)cccc3
• InChI: InChI=1S/C18H20N2O5/c21-10-18-9-20(17(23)6-5-12-7-16(22)19-25-12)8-14(18)13-3-1-2-4-15(13)24-11-18/h1-4,7,14,21H,5-6,8-11H2,(H,19,22)/t14-,18-/m1/s1
• InChIKey: GSRDTYFWRBMDJM-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-4-yl]propan-1-one
• IUPAC传统名: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-4-yl]propan-1-one
• 别名: 5-{3-[(3aS*,9bS*)-3a-(hydroxymethyl)-1,3a,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2(3H)-yl]-3-oxopropyl}isoxazol-3-ol

理论计算性质

JChem

• Acid pKa: 5.969507
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.43714145
• LogD (pH = 7.4): -0.7733803
• Log P: 0.562415
• 摩尔折射率: 90.0787 cm^3
• 极化性: 34.205536 Å^3
• 极化表面积: 96.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.21
• LOG S: -2.74
• 极化表面积: 96.03 Å^2
• 可自由旋转的化学键: 4