N-[3-(dimethylamino)propyl]-2-{[6-(2-methylprop-2-en-1-yl)-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}acetamide

• ChemBase编号: 217649
• 分子式: C29H30N4O3
• 平均质量: 482.5735
• 单一同位素质量: 482.23179084
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1CC(=C)C)OCC(=O)NCCCN(C)C)ccn4)cccc3
• Canonical SMILES: CN(CCCNC(=O)COc1ccc2c(c1CC(=C)C)c1ccnc3c1n2c(=O)c1c3cccc1)C
• InChI: InChI=1S/C29H30N4O3/c1-18(2)16-22-24(36-17-25(34)30-13-7-15-32(3)4)11-10-23-26(22)21-12-14-31-27-19-8-5-6-9-20(19)29(35)33(23)28(21)27/h5-6,8-12,14H,1,7,13,15-17H2,2-4H3,(H,30,34)
• InChIKey: KEUAFOGVSSBYGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)propyl]-2-{[6-(2-methylprop-2-en-1-yl)-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}acetamide
• IUPAC传统名: N-[3-(dimethylamino)propyl]-2-{[6-(2-methylprop-2-en-1-yl)-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}acetamide

登记号

• PubChem SID: 164273559
• PubChem CID: 16407648

理论计算性质

• Acid pKa: 15.282358
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.06211553
• LogD (pH = 7.4): 1.371919
• Log P: 3.2646084
• 摩尔折射率: 140.6828 cm^3
• 极化性: 57.774403 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 9
• 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