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-(propan-2-yloxy)propyl]propanamide

• ChemBase编号: 217000
• 分子式: C29H31N3O6
• 平均质量: 517.57294
• 单一同位素质量: 517.22128573
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OC(C(=O)NCCCOC(C)C)C)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n1c3ccc(cc3c3c1c2ncc3)OC(C(=O)NCCCOC(C)C)C
• InChI: InChI=1S/C29H31N3O6/c1-16(2)37-14-6-12-31-28(33)17(3)38-18-7-9-22-21(15-18)19-11-13-30-25-20-8-10-23(35-4)27(36-5)24(20)29(34)32(22)26(19)25/h7-11,13,15-17H,6,12,14H2,1-5H3,(H,31,33)
• InChIKey: CDNUTYUFOUJTAS-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-(propan-2-yloxy)propyl]propanamide
• 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-isopropoxypropyl)propanamide

登记号

• PubChem SID: 164272910
• PubChem CID: 16407143

理论计算性质

• Acid pKa: 15.094075
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.8808205
• LogD (pH = 7.4): 2.8838227
• Log P: 2.883861
• 摩尔折射率: 141.7256 cm^3
• 极化性: 58.445763 Å^3
• 极化表面积: 100.91 Å^2
• 可自由旋转的化学键: 10
• 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