N-[2-(1H-indol-3-yl)ethyl]-2-({19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl}oxy)acetamide

• ChemBase编号: 217080
• 分子式: C30H22N4O3
• 平均质量: 486.52068
• 单一同位素质量: 486.16919058
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)NCCc1c[nH]c2c1cccc2)ccn4)cccc3
• Canonical SMILES: O=C(COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C30H22N4O3/c35-27(31-13-11-18-16-33-25-8-4-3-5-20(18)25)17-37-19-9-10-26-24(15-19)22-12-14-32-28-21-6-1-2-7-23(21)30(36)34(26)29(22)28/h1-10,12,14-16,33H,11,13,17H2,(H,31,35)
• InChIKey: SYIMWSFFFRSEHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-2-({19-oxo-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl}oxy)acetamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-2-({19-oxo-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl}oxy)acetamide

登记号

• PubChem SID: 164272990
• PubChem CID: 16407209

理论计算性质

• Acid pKa: 15.127289
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.953113
• LogD (pH = 7.4): 3.9559324
• Log P: 3.9559684
• 摩尔折射率: 139.6831 cm^3
• 极化性: 58.44579 Å^3
• 极化表面积: 89.01 Å^2
• 可自由旋转的化学键: 6
• 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