16,17-dimethoxy-5-[(3-oxobutan-2-yl)oxy]-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-19-one

• ChemBase编号: 216892
• 分子式: C24H20N2O5
• 平均质量: 416.426
• 单一同位素质量: 416.13722175
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OC(C(=O)C)C)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n1c3ccc(cc3c3c1c2ncc3)OC(C(=O)C)C
• InChI: InChI=1S/C24H20N2O5/c1-12(27)13(2)31-14-5-7-18-17(11-14)15-9-10-25-21-16-6-8-19(29-3)23(30-4)20(16)24(28)26(18)22(15)21/h5-11,13H,1-4H3
• InChIKey: KQAVSUFRDQYKFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 16,17-dimethoxy-5-[(3-oxobutan-2-yl)oxy]-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-19-one
• IUPAC传统名: 16,17-dimethoxy-5-[(3-oxobutan-2-yl)oxy]-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-19-one

登记号

• PubChem SID: 164272802
• PubChem CID: 16407064

理论计算性质

• Acid pKa: 18.15562
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.007333
• LogD (pH = 7.4): 3.0103474
• Log P: 3.010386
• 摩尔折射率: 113.4815 cm^3
• 极化性: 47.42488 Å^3
• 极化表面积: 79.65 Å^2
• 可自由旋转的化学键: 5
• 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