3-(3-chloro-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: 768888
• 分子式: C18H19ClN2O4
• 平均质量: 362.80746
• 单一同位素质量: 362.10333478
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CCc1cc(no1)Cl)c1c(OC2)cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)CCc1onc(c1)Cl)cccc3
• InChI: InChI=1S/C18H19ClN2O4/c19-16-7-12(25-20-16)5-6-17(23)21-8-14-13-3-1-2-4-15(13)24-11-18(14,9-21)10-22/h1-4,7,14,22H,5-6,8-11H2/t14-,18-/m1/s1
• InChIKey: IDOJWUUFCXDNRN-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-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-chloro-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: [(3aS*,9bS*)-2-[3-(3-chloroisoxazol-5-yl)propanoyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.977202
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0957444
• LogD (pH = 7.4): 1.0957446
• Log P: 1.0957446
• 摩尔折射率: 93.6504 cm^3
• 极化性: 35.56624 Å^3
• 极化表面积: 75.8 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: 5
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.28
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 4