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}-N-[2-(morpholin-4-yl)ethyl]acetamide

• ChemBase编号: 218614
• 分子式: C30H30N4O4
• 平均质量: 510.5836
• 单一同位素质量: 510.22670546
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1CC(=C)C)OCC(=O)NCCN1CCOCC1)ccn4)cccc3
• Canonical SMILES: O=C(COc1ccc2c(c1CC(=C)C)c1ccnc3c1n2c(=O)c1c3cccc1)NCCN1CCOCC1
• InChI: InChI=1S/C30H30N4O4/c1-19(2)17-23-25(38-18-26(35)31-11-12-33-13-15-37-16-14-33)8-7-24-27(23)22-9-10-32-28-20-5-3-4-6-21(20)30(36)34(24)29(22)28/h3-10H,1,11-18H2,2H3,(H,31,35)
• InChIKey: YUGQSHCMDFBAKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 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}-N-[2-(morpholin-4-yl)ethyl]acetamide
• IUPAC传统名: 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}-N-[2-(morpholin-4-yl)ethyl]acetamide

登记号

• PubChem SID: 164274524
• PubChem CID: 16408566

理论计算性质

• Acid pKa: 15.127424
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3072164
• LogD (pH = 7.4): 2.9660916
• Log P: 2.9861484
• 摩尔折射率: 144.8919 cm^3
• 极化性: 59.533222 Å^3
• 极化表面积: 85.69 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