(11S)-N-benzyl-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide

• ChemBase编号: 212571
• 分子式: C26H21N3O2
• 平均质量: 407.46384
• 单一同位素质量: 407.16337693
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)NCc2ccccc2)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: O=C([C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)NCc1ccccc1
• InChI: InChI=1S/C26H21N3O2/c30-25(27-15-16-8-2-1-3-9-16)22-14-20-17-10-6-7-13-21(17)28-23(20)24-18-11-4-5-12-19(18)26(31)29(22)24/h1-13,22,24,28H,14-15H2,(H,27,30)/t22-,24?/m0/s1
• InChIKey: VPYBFLRKPGJWAB-OWJIYDKWSA-N

名称和登记号

名称

• IUPAC标准名: (11S)-N-benzyl-9-oxo-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
• IUPAC传统名: (11S)-N-benzyl-9-oxo-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide

登记号

• PubChem SID: 164268481
• PubChem CID: 16404538

理论计算性质

• Acid pKa: 14.083106
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.6965034
• LogD (pH = 7.4): 3.6965034
• Log P: 3.6965034
• 摩尔折射率: 119.2022 cm^3
• 极化性: 46.521576 Å^3
• 极化表面积: 65.2 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