(2E)-N-[2-(1H-indol-3-yl)ethyl]-2-({2-methyl-3,6-dioxo-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraen-4-yl}imino)acetamide

• ChemBase编号: 220923
• 分子式: C27H26N6O3
• 平均质量: 482.53374
• 单一同位素质量: 482.20663872
• SMILES: C12(c3c(c4c([nH]3)cccc4)CCN2C(=O)CN(C1=O)/N=C/C(=O)NCCc1c[nH]c2c1cccc2)C
• Canonical SMILES: O=C(/C=N/N1CC(=O)N2C(C1=O)(C)c1[nH]c3c(c1CC2)cccc3)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H26N6O3/c1-27-25-20(19-7-3-5-9-22(19)31-25)11-13-32(27)24(35)16-33(26(27)36)30-15-23(34)28-12-10-17-14-29-21-8-4-2-6-18(17)21/h2-9,14-15,29,31H,10-13,16H2,1H3,(H,28,34)/b30-15+
• InChIKey: BWPOTENCSAZYED-FJEPWZHXSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-[2-(1H-indol-3-yl)ethyl]-2-({2-methyl-3,6-dioxo-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraen-4-yl}imino)acetamide
• IUPAC传统名: (2E)-N-[2-(1H-indol-3-yl)ethyl]-2-({2-methyl-3,6-dioxo-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraen-4-yl}imino)acetamide

登记号

• PubChem SID: 164276833
• PubChem CID: 42648698

理论计算性质

• 极化性: 53.47215 Å^3
• 极化表面积: 113.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.718784
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.2894115
• LogD (pH = 7.4): 2.2894118
• Log P: 2.2894118
• 摩尔折射率: 134.9786 cm^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds