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-(3-phenylpropyl)acetamide

• ChemBase编号: 217146
• 分子式: C31H27N3O5
• 平均质量: 521.56318
• 单一同位素质量: 521.19507098
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)NCCCc1ccccc1)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n1c3ccc(cc3c3c1c2ncc3)OCC(=O)NCCCc1ccccc1
• InChI: InChI=1S/C31H27N3O5/c1-37-25-13-11-22-27(30(25)38-2)31(36)34-24-12-10-20(17-23(24)21-14-16-33-28(22)29(21)34)39-18-26(35)32-15-6-9-19-7-4-3-5-8-19/h3-5,7-8,10-14,16-17H,6,9,15,18H2,1-2H3,(H,32,35)
• InChIKey: GHTIKSWHSHJXRX-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-(3-phenylpropyl)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-(3-phenylpropyl)acetamide

登记号

• PubChem SID: 164273056
• PubChem CID: 16407263

理论计算性质

• Acid pKa: 15.132571
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.9833694
• LogD (pH = 7.4): 3.986394
• Log P: 3.9864326
• 摩尔折射率: 146.124 cm^3
• 极化性: 60.016376 Å^3
• 极化表面积: 91.68 Å^2
• 可自由旋转的化学键: 9
• 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