N-[2-(1H-indol-3-yl)ethyl]-3-{14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-3-yl}propanamide

• ChemBase编号: 227547
• 分子式: C31H27N5O2
• 平均质量: 501.57838
• 单一同位素质量: 501.21647513
• SMILES: c12c3n(c4c(c3CCn1c(=O)c1c(n2)cccc1)cccc4)CCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(CCn1c2ccccc2c2c1c1nc3ccccc3c(=O)n1CC2)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C31H27N5O2/c37-28(32-16-13-20-19-33-25-10-4-1-7-21(20)25)15-18-35-27-12-6-3-8-22(27)23-14-17-36-30(29(23)35)34-26-11-5-2-9-24(26)31(36)38/h1-12,19,33H,13-18H2,(H,32,37)
• InChIKey: BQHSBOXLLGZGHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-3-{14-oxo-3,13,21-triazapentacyclo[11.8.0.0^2,^1^0.0^4,^9.0^1^5,^2^0]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-3-yl}propanamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-3-{14-oxo-3,13,21-triazapentacyclo[11.8.0.0^2,^1^0.0^4,^9.0^1^5,^2^0]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-3-yl}propanamide

登记号

• PubChem SID: 164283457
• PubChem CID: 71754677

理论计算性质

• Acid pKa: 15.414087
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.377069
• LogD (pH = 7.4): 4.377242
• Log P: 4.3772445
• 摩尔折射率: 150.0844 cm^3
• 极化性: 57.976704 Å^3
• 极化表面积: 82.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds