2-({16,17-dimethoxy-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)-N-[2-(1H-indol-3-yl)ethyl]acetamide

• ChemBase编号: 217473
• 分子式: C32H26N4O5
• 平均质量: 546.57264
• 单一同位素质量: 546.19031995
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)NCCc1c[nH]c2c1cccc2)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n1c3ccc(cc3c3c1c2ncc3)OCC(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C32H26N4O5/c1-39-26-10-8-22-28(31(26)40-2)32(38)36-25-9-7-19(15-23(25)21-12-14-34-29(22)30(21)36)41-17-27(37)33-13-11-18-16-35-24-6-4-3-5-20(18)24/h3-10,12,14-16,35H,11,13,17H2,1-2H3,(H,33,37)
• InChIKey: AKOBAAVKTXVJBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({16,17-dimethoxy-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)-N-[2-(1H-indol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-({16,17-dimethoxy-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)-N-[2-(1H-indol-3-yl)ethyl]acetamide

登记号

• PubChem SID: 164273383
• PubChem CID: 16407499

理论计算性质

• Acid pKa: 15.105145
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.6375625
• LogD (pH = 7.4): 3.6405873
• Log P: 3.640626
• 摩尔折射率: 152.6095 cm^3
• 极化性: 63.399914 Å^3
• 极化表面积: 107.47 Å^2
• 可自由旋转的化学键: 8
• 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