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

• ChemBase编号: 225977
• 分子式: C19H19N3O4
• 平均质量: 353.37186
• 单一同位素质量: 353.1375561
• SMILES: N1(C(=O)[C@H]2N(C(=O)c3c1cccc3)CCC2)CC(=O)NCc1occc1
• Canonical SMILES: O=C(CN1C(=O)[C@@H]2CCCN2C(=O)c2c1cccc2)NCc1ccco1
• InChI: InChI=1S/C19H19N3O4/c23-17(20-11-13-5-4-10-26-13)12-22-15-7-2-1-6-14(15)18(24)21-9-3-8-16(21)19(22)25/h1-2,4-7,10,16H,3,8-9,11-12H2,(H,20,23)/t16-/m0/s1
• InChIKey: HXZBJVOKYAOXBT-INIZCTEOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281887
• PubChem CID: 44777449

理论计算性质

• Acid pKa: 12.856128
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3715338
• LogD (pH = 7.4): 0.37153262
• Log P: 0.371534
• 摩尔折射率: 93.4429 cm^3
• 极化性: 35.357914 Å^3
• 极化表面积: 82.86 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