(1S)-N-(2,5-dimethylphenyl)-16-oxo-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene-17-carboxamide

• ChemBase编号: 191617
• 分子式: C24H26N2O3
• 平均质量: 390.47484
• 单一同位素质量: 390.1943427
• SMILES: [C@]123NC(=O)C(C(=O)Nc4c(ccc(c4)C)C)C(C2CCCC3)c2c(O1)cccc2
• Canonical SMILES: Cc1ccc(c(c1)NC(=O)C1C(=O)N[C@@]23C(C1c1ccccc1O3)CCCC2)C
• InChI: InChI=1S/C24H26N2O3/c1-14-10-11-15(2)18(13-14)25-22(27)21-20-16-7-3-4-9-19(16)29-24(26-23(21)28)12-6-5-8-17(20)24/h3-4,7,9-11,13,17,20-21H,5-6,8,12H2,1-2H3,(H,25,27)(H,26,28)/t17?,20?,21?,24-/m0/s1
• InChIKey: VCNRGLNHTJJNCG-LRRBQKGTSA-N

名称和登记号

名称

• IUPAC标准名: (1S)-N-(2,5-dimethylphenyl)-16-oxo-2-oxa-15-azatetracyclo[7.5.3.0^1,^1^0.0^3,^8]heptadeca-3,5,7-triene-17-carboxamide
• IUPAC传统名: (1S)-N-(2,5-dimethylphenyl)-16-oxo-2-oxa-15-azatetracyclo[7.5.3.0^1,^1^0.0^3,^8]heptadeca-3,5,7-triene-17-carboxamide

登记号

• PubChem SID: 164247527
• PubChem CID: 16397693

理论计算性质

• Acid pKa: 10.627377
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.5946856
• LogD (pH = 7.4): 4.5944605
• Log P: 4.5946884
• 摩尔折射率: 112.2019 cm^3
• 极化性: 42.758812 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Rotamers
• 分类: Derivatives & analogs of Natural Compounds