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-methoxyethyl)propanamide

• ChemBase编号: 217001
• 分子式: C26H25N3O6
• 平均质量: 475.4932
• 单一同位素质量: 475.17433554
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OC(C(=O)NCCOC)C)ccn4)ccc(c3OC)OC
• Canonical SMILES: COCCNC(=O)C(Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3ccc(c1OC)OC)C
• InChI: InChI=1S/C26H25N3O6/c1-14(25(30)28-11-12-32-2)35-15-5-7-19-18(13-15)16-9-10-27-22-17-6-8-20(33-3)24(34-4)21(17)26(31)29(19)23(16)22/h5-10,13-14H,11-12H2,1-4H3,(H,28,30)
• InChIKey: DVVNAUJZOWHUDP-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-methoxyethyl)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-(2-methoxyethyl)propanamide

登记号

• PubChem SID: 164272911
• PubChem CID: 16407144

理论计算性质

• Acid pKa: 14.87402
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.0474777
• LogD (pH = 7.4): 2.05048
• Log P: 2.0505183
• 摩尔折射率: 127.6928 cm^3
• 极化性: 52.913784 Å^3
• 极化表面积: 100.91 Å^2
• 可自由旋转的化学键: 8
• 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