N-(3-hydroxypropyl)-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: 218813
• 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)NCCCO)ccn4)cccc3
• Canonical SMILES: OCCCNC(=O)COc1ccc2c(c1CC(=C)C)c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C27H25N3O4/c1-16(2)14-20-22(34-15-23(32)28-11-5-13-31)9-8-21-24(20)19-10-12-29-25-17-6-3-4-7-18(17)27(33)30(21)26(19)25/h3-4,6-10,12,31H,1,5,11,13-15H2,2H3,(H,28,32)
• InChIKey: CJZFLHUJWOCPIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-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-hydroxypropyl)-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: 164274723
• PubChem CID: 16408760

理论计算性质

• Acid pKa: 15.062701
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5529902
• LogD (pH = 7.4): 2.5558257
• Log P: 2.555862
• 摩尔折射率: 128.956 cm^3
• 极化性: 53.13748 Å^3
• 极化表面积: 93.45 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