[(2S,6S)-4-(5-ethyl-1,3-oxazole-4-carbonyl)-11-methoxy-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-6-yl]methanol

• ChemBase编号: 519180
• 分子式: C19H22N2O5
• 平均质量: 358.38838
• 单一同位素质量: 358.15287181
• SMILES: c1(C(=O)N2C[C@H]3[C@@](C2)(COc2c3ccc(c2)OC)CO)ncoc1CC
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)c1ncoc1CC)ccc(c3)OC
• InChI: InChI=1S/C19H22N2O5/c1-3-15-17(20-11-26-15)18(23)21-7-14-13-5-4-12(24-2)6-16(13)25-10-19(14,8-21)9-22/h4-6,11,14,22H,3,7-10H2,1-2H3/t14-,19-/m1/s1
• InChIKey: DVWIRMQSTBYZLX-AUUYWEPGSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-(5-ethyl-1,3-oxazole-4-carbonyl)-11-methoxy-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• IUPAC传统名: [(2S,6S)-4-(5-ethyl-1,3-oxazole-4-carbonyl)-11-methoxy-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• 别名: [(3aS*,9bS*)-2-[(5-ethyl-1,3-oxazol-4-yl)carbonyl]-7-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.977185
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6103038
• LogD (pH = 7.4): 0.6103038
• Log P: 0.6103038
• 摩尔折射率: 94.1327 cm^3
• 极化性: 35.829372 Å^3
• 极化表面积: 85.03 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: 1
• Log P: 0.39
• LOG S: -2.15
• 极化表面积: 85.03 Å^2
• 可自由旋转的化学键: 4