(11S)-N-(furan-2-ylmethyl)-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: 213094
• 分子式: C24H19N3O3
• 平均质量: 397.42596
• 单一同位素质量: 397.14264148
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)NCc2occc2)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: O=C([C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)NCc1ccco1
• InChI: InChI=1S/C24H19N3O3/c28-23(25-13-14-6-5-11-30-14)20-12-18-15-7-3-4-10-19(15)26-21(18)22-16-8-1-2-9-17(16)24(29)27(20)22/h1-11,20,22,26H,12-13H2,(H,25,28)/t20-,22?/m0/s1
• InChIKey: GSJZOKWURRXLTB-AIBWNMTMSA-N

名称和登记号

名称

• IUPAC标准名: (11S)-N-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-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: 164269004
• PubChem CID: 16404849

理论计算性质

• Acid pKa: 12.975293
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.75675
• LogD (pH = 7.4): 2.7567492
• Log P: 2.75675
• 摩尔折射率: 111.5931 cm^3
• 极化性: 43.35699 Å^3
• 极化表面积: 78.34 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