N-(2,2-dimethyloxan-4-yl)-2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-yl]acetamide

• ChemBase编号: 226382
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: N1(C(=O)[C@H]2N(C(=O)c3c1cccc3)CCC2)CC(=O)NC1CC(OCC1)(C)C
• Canonical SMILES: O=C(CN1C(=O)[C@@H]2CCCN2C(=O)c2c1cccc2)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C21H27N3O4/c1-21(2)12-14(9-11-28-21)22-18(25)13-24-16-7-4-3-6-15(16)19(26)23-10-5-8-17(23)20(24)27/h3-4,6-7,14,17H,5,8-13H2,1-2H3,(H,22,25)/t14?,17-/m0/s1
• InChIKey: QUCURZMZDIAJTL-JRZJBTRGSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-9-yl]acetamide
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-9-yl]acetamide

登记号

• PubChem SID: 164282292
• PubChem CID: 71692323

理论计算性质

• Acid pKa: 14.531606
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.24515185
• LogD (pH = 7.4): 0.24515197
• Log P: 0.24515201
• 摩尔折射率: 103.9719 cm^3
• 极化性: 39.89469 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3
• 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