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

• ChemBase编号: 191521
• 分子式: C23H24N2O3
• 平均质量: 376.44826
• 单一同位素质量: 376.17869264
• SMILES: [C@]123NC(=O)C(C(=O)Nc4c(C)cccc4)C(C2CCCC3)c2c(O1)cccc2
• Canonical SMILES: O=C(C1C(=O)N[C@@]23C(C1c1ccccc1O3)CCCC2)Nc1ccccc1C
• InChI: InChI=1S/C23H24N2O3/c1-14-8-2-4-11-17(14)24-21(26)20-19-15-9-3-5-12-18(15)28-23(25-22(20)27)13-7-6-10-16(19)23/h2-5,8-9,11-12,16,19-20H,6-7,10,13H2,1H3,(H,24,26)(H,25,27)/t16?,19?,20?,23-/m0/s1
• InChIKey: SJGLYUNTUZHSCL-ALRUSLSISA-N

名称和登记号

名称

• IUPAC标准名: (1S)-N-(2-methylphenyl)-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-methylphenyl)-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: 164247431
• PubChem CID: 16397673

理论计算性质

• Acid pKa: 10.568421
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.081264
• LogD (pH = 7.4): 4.081006
• Log P: 4.0812674
• 摩尔折射率: 107.1607 cm^3
• 极化性: 40.995167 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

• 分类: Derivatives & analogs of Natural Compounds