N-cyclopentyl-2-({16,17-dimethoxy-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: 217448
• 分子式: C27H25N3O5
• 平均质量: 471.5045
• 单一同位素质量: 471.17942092
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)NC1CCCC1)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n1c3ccc(cc3c3c1c2ncc3)OCC(=O)NC1CCCC1
• InChI: InChI=1S/C27H25N3O5/c1-33-21-10-8-18-23(26(21)34-2)27(32)30-20-9-7-16(35-14-22(31)29-15-5-3-4-6-15)13-19(20)17-11-12-28-24(18)25(17)30/h7-13,15H,3-6,14H2,1-2H3,(H,29,31)
• InChIKey: KWPWWCCKRRWAPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-({16,17-dimethoxy-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-({16,17-dimethoxy-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: 164273358
• PubChem CID: 16407482

理论计算性质

• Acid pKa: 14.9365835
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8803682
• LogD (pH = 7.4): 2.8833928
• Log P: 2.8834314
• 摩尔折射率: 128.5686 cm^3
• 极化性: 53.348034 Å^3
• 极化表面积: 91.68 Å^2
• 可自由旋转的化学键: 6
• 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