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)-N-(4-acetamidophenyl)propanamide

• ChemBase编号: 217036
• 分子式: C31H26N4O6
• 平均质量: 550.56134
• 单一同位素质量: 550.18523457
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OC(C(=O)Nc1ccc(NC(=O)C)cc1)C)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n1c3ccc(cc3c3c1c2ncc3)OC(C(=O)Nc1ccc(cc1)NC(=O)C)C
• InChI: InChI=1S/C31H26N4O6/c1-16(30(37)34-19-7-5-18(6-8-19)33-17(2)36)41-20-9-11-24-23(15-20)21-13-14-32-27-22-10-12-25(39-3)29(40-4)26(22)31(38)35(24)28(21)27/h5-16H,1-4H3,(H,33,36)(H,34,37)
• InChIKey: XNUPDBTXULRSTE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272946
• PubChem CID: 16407175

理论计算性质

• Acid pKa: 12.8229685
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 3.3497322
• LogD (pH = 7.4): 3.3527327
• Log P: 3.3527727
• 摩尔折射率: 153.0707 cm^3
• 极化性: 61.162163 Å^3
• 极化表面积: 120.78 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