N-(4-acetylphenyl)-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)propanamide

• ChemBase编号: 217049
• 分子式: C31H25N3O6
• 平均质量: 535.5467
• 单一同位素质量: 535.17433554
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OC(C(=O)Nc1ccc(C(=O)C)cc1)C)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n1c3ccc(cc3c3c1c2ncc3)OC(C(=O)Nc1ccc(cc1)C(=O)C)C
• InChI: InChI=1S/C31H25N3O6/c1-16(35)18-5-7-19(8-6-18)33-30(36)17(2)40-20-9-11-24-23(15-20)21-13-14-32-27-22-10-12-25(38-3)29(39-4)26(22)31(37)34(24)28(21)27/h5-15,17H,1-4H3,(H,33,36)
• InChIKey: VBXUDYCVQPWDMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-acetylphenyl)-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)propanamide
• IUPAC传统名: N-(4-acetylphenyl)-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)propanamide

登记号

• PubChem SID: 164272959
• PubChem CID: 16407186

理论计算性质

• Acid pKa: 12.39304
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.6696692
• LogD (pH = 7.4): 3.6726673
• Log P: 3.67271
• 摩尔折射率: 148.6105 cm^3
• 极化性: 60.02613 Å^3
• 极化表面积: 108.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds