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-(3,4-dimethoxyphenyl)propanamide

• ChemBase编号: 217287
• 分子式: C31H27N3O7
• 平均质量: 553.56198
• 单一同位素质量: 553.18490022
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OC(C(=O)Nc1cc(c(cc1)OC)OC)C)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1cc(ccc1OC)NC(=O)C(Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3ccc(c1OC)OC)C
• InChI: InChI=1S/C31H27N3O7/c1-16(30(35)33-17-6-10-23(37-2)25(14-17)39-4)41-18-7-9-22-21(15-18)19-12-13-32-27-20-8-11-24(38-3)29(40-5)26(20)31(36)34(22)28(19)27/h6-16H,1-5H3,(H,33,35)
• InChIKey: XIVQZSSTRPPFCT-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-(3,4-dimethoxyphenyl)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-(3,4-dimethoxyphenyl)propanamide

登记号

• PubChem SID: 164273197
• PubChem CID: 16407370

理论计算性质

• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 3.7966793
• LogD (pH = 7.4): 3.7996798
• Log P: 3.7997198
• 摩尔折射率: 151.1341 cm^3
• 极化性: 61.31641 Å^3
• 极化表面积: 110.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false
• Acid pKa: 12.821451

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds