(1S,9R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

• ChemBase编号: 198120
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: n12c([C@@H]3CN(C(=O)Nc4cc5c(OCCO5)cc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H21N3O4/c24-19-3-1-2-16-14-8-13(11-23(16)19)10-22(12-14)20(25)21-15-4-5-17-18(9-15)27-7-6-26-17/h1-5,9,13-14H,6-8,10-12H2,(H,21,25)
• InChIKey: IIFGUEPMHCFGAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carboxamide
• IUPAC传统名: (1S,9R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carboxamide

登记号

• PubChem SID: 164254030
• PubChem CID: 1752468

理论计算性质

• Acid pKa: 13.557164
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7509201
• LogD (pH = 7.4): 0.7509199
• Log P: 0.7509202
• 摩尔折射率: 102.5834 cm^3
• 极化性: 37.64288 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 1
• 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