5-[(1E)-{[2-(1H-indol-3-yl)ethyl]imino}methyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one

• ChemBase编号: 187938
• 分子式: C26H25N3O2
• 平均质量: 411.4956
• 单一同位素质量: 411.19467706
• SMILES: c12c3c4c(cc2cc(c(=O)o1)/C=N/CCc1c[nH]c2c1cccc2)CCCN4CCC3
• Canonical SMILES: O=c1oc2c(cc1/C=N/CCc1c[nH]c3c1cccc3)cc1c3c2CCCN3CCC1
• InChI: InChI=1S/C26H25N3O2/c30-26-20(15-27-10-9-18-16-28-23-8-2-1-6-21(18)23)14-19-13-17-5-3-11-29-12-4-7-22(24(17)29)25(19)31-26/h1-2,6,8,13-16,28H,3-5,7,9-12H2/b27-15+
• InChIKey: RXRFKEVJVUGZGQ-JFLMPSFJSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1E)-{[2-(1H-indol-3-yl)ethyl]imino}methyl]-3-oxa-13-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1,5,7,9(17)-tetraen-4-one
• IUPAC传统名: 5-[(1E)-{[2-(1H-indol-3-yl)ethyl]imino}methyl]-3-oxa-13-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1,5,7,9(17)-tetraen-4-one

登记号

• PubChem SID: 164243848
• PubChem CID: 1773875

理论计算性质

• Acid pKa: 17.080744
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.275433
• LogD (pH = 7.4): 4.630163
• Log P: 4.6371784
• 摩尔折射率: 124.3552 cm^3
• 极化性: 47.26533 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds