N-[3-(1H-imidazol-1-yl)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: 217888
• 分子式: C30H27N5O3
• 平均质量: 505.56708
• 单一同位素质量: 505.21138975
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1CC(=C)C)OCC(=O)NCCCn1cncc1)ccn4)cccc3
• Canonical SMILES: O=C(COc1ccc2c(c1CC(=C)C)c1ccnc3c1n2c(=O)c1c3cccc1)NCCCn1ccnc1
• InChI: InChI=1S/C30H27N5O3/c1-19(2)16-23-25(38-17-26(36)32-11-5-14-34-15-13-31-18-34)9-8-24-27(23)22-10-12-33-28-20-6-3-4-7-21(20)30(37)35(24)29(22)28/h3-4,6-10,12-13,15,18H,1,5,11,14,16-17H2,2H3,(H,32,36)
• InChIKey: MYKBXHGPNOJUAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)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-(imidazol-1-yl)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: 164273798
• PubChem CID: 16407877

理论计算性质

• Acid pKa: 15.067273
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.617183
• LogD (pH = 7.4): 3.0841892
• Log P: 3.152891
• 摩尔折射率: 144.6042 cm^3
• 极化性: 58.93494 Å^3
• 极化表面积: 91.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds