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)propanamide

• ChemBase编号: 217361
• 分子式: C31H24N4O3
• 平均质量: 500.54726
• 单一同位素质量: 500.18484065
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OC(C(=O)NCCc1c[nH]c2c1cccc2)C)ccn4)cccc3
• Canonical SMILES: CC(C(=O)NCCc1c[nH]c2c1cccc2)Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C31H24N4O3/c1-18(30(36)33-14-12-19-17-34-26-9-5-4-6-21(19)26)38-20-10-11-27-25(16-20)23-13-15-32-28-22-7-2-3-8-24(22)31(37)35(27)29(23)28/h2-11,13,15-18,34H,12,14H2,1H3,(H,33,36)
• InChIKey: YNALEBZPGHPNGU-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)propanamide
• 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)propanamide

登记号

• PubChem SID: 164273271
• PubChem CID: 16407417

理论计算性质

• Acid pKa: 15.119768
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.5218983
• LogD (pH = 7.4): 4.524697
• Log P: 4.5247326
• 摩尔折射率: 144.177 cm^3
• 极化性: 60.292713 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds