16,17-dimethoxy-6-(2-methylprop-2-en-1-yl)-5-{[(2E)-3-phenylprop-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: 218695
• 分子式: C33H28N2O4
• 平均质量: 516.58642
• 单一同位素质量: 516.20490739
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1CC(=C)C)OC/C=C/c1ccccc1)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n1c3ccc(c(c3c3c1c2ncc3)CC(=C)C)OC/C=C/c1ccccc1
• InChI: InChI=1S/C33H28N2O4/c1-20(2)19-24-26(39-18-8-11-21-9-6-5-7-10-21)15-13-25-28(24)23-16-17-34-30-22-12-14-27(37-3)32(38-4)29(22)33(36)35(25)31(23)30/h5-17H,1,18-19H2,2-4H3/b11-8+
• InChIKey: VGBGAFPKSVLHCD-DHZHZOJOSA-N

名称和登记号

名称

• IUPAC标准名: 16,17-dimethoxy-6-(2-methylprop-2-en-1-yl)-5-{[(2E)-3-phenylprop-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-6-(2-methylprop-2-en-1-yl)-5-{[(2E)-3-phenylprop-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: 164274605
• PubChem CID: 16408647

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 6.3072104
• LogD (pH = 7.4): 6.310294
• Log P: 6.3103337
• 摩尔折射率: 152.8524 cm^3
• 极化性: 62.18085 Å^3
• 极化表面积: 62.58 Å^2
• 可自由旋转的化学键: 8
• 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