N-(2-methoxyethyl)-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: 217949
• 分子式: C27H25N3O4
• 平均质量: 455.5051
• 单一同位素质量: 455.1845063
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1CC(=C)C)OCC(=O)NCCOC)ccn4)cccc3
• Canonical SMILES: COCCNC(=O)COc1ccc2c(c1CC(=C)C)c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C27H25N3O4/c1-16(2)14-20-22(34-15-23(31)28-12-13-33-3)9-8-21-24(20)19-10-11-29-25-17-6-4-5-7-18(17)27(32)30(21)26(19)25/h4-11H,1,12-15H2,2-3H3,(H,28,31)
• InChIKey: PCGMJNRELVQVEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-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-(2-methoxyethyl)-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: 164273859
• PubChem CID: 16407936

理论计算性质

• Acid pKa: 15.041903
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1361568
• LogD (pH = 7.4): 3.1389923
• Log P: 3.1390288
• 摩尔折射率: 128.8418 cm^3
• 极化性: 53.212795 Å^3
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 8
• 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