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

• ChemBase编号: 226334
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: N1(C(=O)[C@H]2N(C(=O)c3c1cccc3)CCC2)CC(=O)NCC1CCOCC1
• Canonical SMILES: O=C(CN1C(=O)[C@@H]2CCCN2C(=O)c2c1cccc2)NCC1CCOCC1
• InChI: InChI=1S/C20H25N3O4/c24-18(21-12-14-7-10-27-11-8-14)13-23-16-5-2-1-4-15(16)19(25)22-9-3-6-17(22)20(23)26/h1-2,4-5,14,17H,3,6-13H2,(H,21,24)/t17-/m0/s1
• InChIKey: ACQCIYWQXIJWIH-KRWDZBQOSA-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-(oxan-4-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-(oxan-4-ylmethyl)acetamide

登记号

• PubChem SID: 164282244
• PubChem CID: 71692279

理论计算性质

• Acid pKa: 14.550471
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.008600908
• LogD (pH = 7.4): 0.0086010285
• Log P: 0.00860106
• 摩尔折射率: 99.7329 cm^3
• 极化性: 38.061253 Å^3
• 极化表面积: 78.95 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