N-{4-[(2-methoxy-5-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenyl)methoxy]phenyl}acetamide

• ChemBase编号: 187951
• 分子式: C28H29N3O4
• 平均质量: 471.54756
• 单一同位素质量: 471.21580642
• SMILES: c12[nH]c3c(c1CCNC2c1cc(c(cc1)OC)COc1ccc(NC(=O)C)cc1)cc(cc3)OC
• Canonical SMILES: COc1ccc(cc1COc1ccc(cc1)NC(=O)C)C1NCCc2c1[nH]c1c2cc(cc1)OC
• InChI: InChI=1S/C28H29N3O4/c1-17(32)30-20-5-7-21(8-6-20)35-16-19-14-18(4-11-26(19)34-3)27-28-23(12-13-29-27)24-15-22(33-2)9-10-25(24)31-28/h4-11,14-15,27,29,31H,12-13,16H2,1-3H3,(H,30,32)
• InChIKey: YUPHNNPKMUNCNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[(2-methoxy-5-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenyl)methoxy]phenyl}acetamide
• IUPAC传统名: N-{4-[(2-methoxy-5-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenyl)methoxy]phenyl}acetamide

登记号

• PubChem SID: 164243861
• PubChem CID: 3731906

理论计算性质

• Acid pKa: 14.951944
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.2252264
• LogD (pH = 7.4): 2.947671
• Log P: 3.863656
• 摩尔折射率: 136.7276 cm^3
• 极化性: 53.39091 Å^3
• 极化表面积: 84.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Rotamers
• 分类: Rare Derivatives of Natural Compounds