(11S)-N-[(2-chlorophenyl)methyl]-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: 212714
• 分子式: C26H20ClN3O2
• 平均质量: 441.9089
• 单一同位素质量: 441.12440458
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)NCc2c(Cl)cccc2)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: O=C([C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)NCc1ccccc1Cl
• InChI: InChI=1S/C26H20ClN3O2/c27-20-11-5-1-7-15(20)14-28-25(31)22-13-19-16-8-4-6-12-21(16)29-23(19)24-17-9-2-3-10-18(17)26(32)30(22)24/h1-12,22,24,29H,13-14H2,(H,28,31)/t22-,24?/m0/s1
• InChIKey: IAOLOVVKVVETAQ-OWJIYDKWSA-N

名称和登记号

名称

• IUPAC标准名: (11S)-N-[(2-chlorophenyl)methyl]-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-[(2-chlorophenyl)methyl]-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: 164268624
• PubChem CID: 16404616

理论计算性质

• Acid pKa: 13.962557
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.300548
• LogD (pH = 7.4): 4.300548
• Log P: 4.300548
• 摩尔折射率: 124.007 cm^3
• 极化性: 48.361217 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