N-(furan-2-ylmethyl)-2-[(2S,6S)-6-(hydroxymethyl)-11-methoxy-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]acetamide

• ChemBase编号: 670543
• 分子式: C20H24N2O5
• 平均质量: 372.41496
• 单一同位素质量: 372.16852188
• SMILES: [C@@]12([C@@H](c3c(OC2)cc(cc3)OC)CN(C1)CC(=O)NCc1occc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)CC(=O)NCc1ccco1)ccc(c3)OC
• InChI: InChI=1S/C20H24N2O5/c1-25-14-4-5-16-17-9-22(10-19(24)21-8-15-3-2-6-26-15)11-20(17,12-23)13-27-18(16)7-14/h2-7,17,23H,8-13H2,1H3,(H,21,24)/t17-,20-/m1/s1
• InChIKey: QDOFPXVMBLCJRJ-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-2-[(2S,6S)-6-(hydroxymethyl)-11-methoxy-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-4-yl]acetamide
• IUPAC传统名: N-(furan-2-ylmethyl)-2-[(2S,6S)-6-(hydroxymethyl)-11-methoxy-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-4-yl]acetamide
• 别名: N-(2-furylmethyl)-2-[(3aS*,9bS*)-3a-(hydroxymethyl)-7-methoxy-1,3a,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2(3H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 12.91996
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9944711
• LogD (pH = 7.4): 0.091663145
• Log P: 0.15884615
• 摩尔折射率: 98.9869 cm^3
• 极化性: 38.408283 Å^3
• 极化表面积: 84.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.26
• LOG S: -2.99
• 极化表面积: 84.17 Å^2
• 可自由旋转的化学键: 6