N-(3-hydroxypropyl)-2-({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: 217315
• 分子式: C23H19N3O4
• 平均质量: 401.41466
• 单一同位素质量: 401.1375561
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)NCCCO)ccn4)cccc3
• Canonical SMILES: OCCCNC(=O)COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C23H19N3O4/c27-11-3-9-24-20(28)13-30-14-6-7-19-18(12-14)16-8-10-25-21-15-4-1-2-5-17(15)23(29)26(19)22(16)21/h1-2,4-8,10,12,27H,3,9,11,13H2,(H,24,28)
• InChIKey: OPQYTMXIACHUNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-2-({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-({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: 164273225
• PubChem CID: 16407384

理论计算性质

• 质子供体: 2
• LogD (pH = 5.5): 1.2110745
• LogD (pH = 7.4): 1.2138938
• Log P: 1.2139299
• 摩尔折射率: 110.3867 cm^3
• 极化性: 45.990913 Å^3
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.937773
• 质子受体: 5

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds