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-methylbutyl)propanamide

• ChemBase编号: 217144
• 分子式: C28H29N3O5
• 平均质量: 487.54696
• 单一同位素质量: 487.21072104
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OC(C(=O)NCCC(C)C)C)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n1c3ccc(cc3c3c1c2ncc3)OC(C(=O)NCCC(C)C)C
• InChI: InChI=1S/C28H29N3O5/c1-15(2)10-12-30-27(32)16(3)36-17-6-8-21-20(14-17)18-11-13-29-24-19-7-9-22(34-4)26(35-5)23(19)28(33)31(21)25(18)24/h6-9,11,13-16H,10,12H2,1-5H3,(H,30,32)
• InChIKey: SYBPUNYWTIVNNK-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-methylbutyl)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-methylbutyl)propanamide

登记号

• PubChem SID: 164273054
• PubChem CID: 16407261

理论计算性质

• Acid pKa: 15.139235
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.7053714
• LogD (pH = 7.4): 3.7083735
• Log P: 3.708412
• 摩尔折射率: 135.0715 cm^3
• 极化性: 55.928413 Å^3
• 极化表面积: 91.68 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