16,17-dimethoxy-N-(3-methylbutyl)-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-nonaene-10-carboxamide

• ChemBase编号: 217274
• 分子式: C26H25N3O4
• 平均质量: 443.4944
• 单一同位素质量: 443.1845063
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)cc(n4)C(=O)NCCC(C)C)ccc(c3OC)OC
• Canonical SMILES: COc1ccc2c(c1OC)c(=O)n1c3c2nc(cc3c2c1cccc2)C(=O)NCCC(C)C
• InChI: InChI=1S/C26H25N3O4/c1-14(2)11-12-27-25(30)18-13-17-15-7-5-6-8-19(15)29-23(17)22(28-18)16-9-10-20(32-3)24(33-4)21(16)26(29)31/h5-10,13-14H,11-12H2,1-4H3,(H,27,30)
• InChIKey: GWYGOEZEYYMEHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 16,17-dimethoxy-N-(3-methylbutyl)-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-nonaene-10-carboxamide
• IUPAC传统名: 16,17-dimethoxy-N-(3-methylbutyl)-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-nonaene-10-carboxamide

登记号

• PubChem SID: 164273184
• PubChem CID: 16407359

理论计算性质

• Acid pKa: 15.082868
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.862769
• LogD (pH = 7.4): 3.862769
• Log P: 3.862769
• 摩尔折射率: 124.914 cm^3
• 极化性: 51.378914 Å^3
• 极化表面积: 82.45 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