3-(2H-1,3-benzodioxol-5-yl)-4-oxo-N-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase编号: 218801
• 分子式: C22H19N3O5
• 平均质量: 405.40336
• 单一同位素质量: 405.13247072
• SMILES: [C@H]12C(=O)N(C[C@]31O[C@@H]([C@@H]2C(=O)NCc1ccncc1)C=C3)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C([C@H]1[C@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)c1ccc3c(c1)OCO3)O2)NCc1ccncc1
• InChI: InChI=1S/C22H19N3O5/c26-20(24-10-13-4-7-23-8-5-13)18-16-3-6-22(30-16)11-25(21(27)19(18)22)14-1-2-15-17(9-14)29-12-28-15/h1-9,16,18-19H,10-12H2,(H,24,26)/t16-,18+,19+,22-/m1/s1
• InChIKey: BNABLMYXUHGLDW-PGVBMLAISA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-yl)-4-oxo-N-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-yl)-4-oxo-N-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide

登记号

• PubChem SID: 164274711
• PubChem CID: 40816228

理论计算性质

• Acid pKa: 13.095938
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.2505679
• LogD (pH = 7.4): 0.35863316
• Log P: 0.36025506
• 摩尔折射率: 104.6706 cm^3
• 极化性: 40.627026 Å^3
• 极化表面积: 89.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds