N-cyclopentyl-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: 217252
• 分子式: C25H21N3O3
• 平均质量: 411.45254
• 单一同位素质量: 411.15829155
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)NC1CCCC1)ccn4)cccc3
• Canonical SMILES: O=C(NC1CCCC1)COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C25H21N3O3/c29-22(27-15-5-1-2-6-15)14-31-16-9-10-21-20(13-16)18-11-12-26-23-17-7-3-4-8-19(17)25(30)28(21)24(18)23/h3-4,7-13,15H,1-2,5-6,14H2,(H,27,29)
• InChIKey: KBVOZAOJRPUHBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-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-cyclopentyl-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: 164273162
• PubChem CID: 8016645

理论计算性质

• Acid pKa: 14.96624
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1959186
• LogD (pH = 7.4): 3.1987379
• Log P: 3.198774
• 摩尔折射率: 115.6422 cm^3
• 极化性: 48.362926 Å^3
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 4
• 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