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)propanamide

• ChemBase编号: 217135
• 分子式: C26H23N3O3
• 平均质量: 425.47912
• 单一同位素质量: 425.17394161
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OC(C(=O)NC1CCCC1)C)ccn4)cccc3
• Canonical SMILES: CC(C(=O)NC1CCCC1)Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C26H23N3O3/c1-15(25(30)28-16-6-2-3-7-16)32-17-10-11-22-21(14-17)19-12-13-27-23-18-8-4-5-9-20(18)26(31)29(22)24(19)23/h4-5,8-16H,2-3,6-7H2,1H3,(H,28,30)
• InChIKey: IWLXWMOPLSYGOL-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)propanamide
• 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)propanamide

登记号

• PubChem SID: 164273045
• PubChem CID: 16407255

理论计算性质

• Acid pKa: 14.96578
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.764704
• LogD (pH = 7.4): 3.7675025
• Log P: 3.7675383
• 摩尔折射率: 120.1361 cm^3
• 极化性: 50.209446 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