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-(propan-2-yl)propanamide

• ChemBase编号: 217341
• 分子式: C26H25N3O5
• 平均质量: 459.4938
• 单一同位素质量: 459.17942092
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OC(C(=O)NC(C)C)C)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n1c3ccc(cc3c3c1c2ncc3)OC(C(=O)NC(C)C)C
• InChI: InChI=1S/C26H25N3O5/c1-13(2)28-25(30)14(3)34-15-6-8-19-18(12-15)16-10-11-27-22-17-7-9-20(32-4)24(33-5)21(17)26(31)29(19)23(16)22/h6-14H,1-5H3,(H,28,30)
• InChIKey: GYAFUFZMHGOBRF-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-(propan-2-yl)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-isopropylpropanamide

登记号

• PubChem SID: 164273251
• PubChem CID: 16407400

理论计算性质

• Acid pKa: 14.949327
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8678362
• LogD (pH = 7.4): 2.8708384
• Log P: 2.8708768
• 摩尔折射率: 125.8167 cm^3
• 极化性: 52.23812 Å^3
• 极化表面积: 91.68 Å^2
• 可自由旋转的化学键: 6
• 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