16,17-dimethoxy-5-[(2-methylprop-2-en-1-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: 217421
• 分子式: C24H20N2O4
• 平均质量: 400.4266
• 单一同位素质量: 400.14230713
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=C)C)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n1c3ccc(cc3c3c1c2ncc3)OCC(=C)C
• InChI: InChI=1S/C24H20N2O4/c1-13(2)12-30-14-5-7-18-17(11-14)15-9-10-25-21-16-6-8-19(28-3)23(29-4)20(16)24(27)26(18)22(15)21/h5-11H,1,12H2,2-4H3
• InChIKey: KMOKYKXGVWHIPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 16,17-dimethoxy-5-[(2-methylprop-2-en-1-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-[(2-methylprop-2-en-1-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: 164273331
• PubChem CID: 8016748

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6055202
• LogD (pH = 7.4): 3.6085846
• Log P: 3.608624
• 摩尔折射率: 112.7966 cm^3
• 极化性: 47.158485 Å^3
• 极化表面积: 62.58 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