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

• ChemBase编号: 190096
• 分子式: C36H37N3O6
• 平均质量: 607.69548
• 单一同位素质量: 607.26823592
• SMILES: c12[nH]c3c(c1CCNC2c1cc(c(cc1)OC)COc1ccc(NC(=O)C)cc1)cc(OCc1ccccc1)cc3.C(=O)(O)C
• Canonical SMILES: CC(=O)O.COc1ccc(cc1COc1ccc(cc1)NC(=O)C)C1NCCc2c1[nH]c1c2cc(cc1)OCc1ccccc1
• InChI: InChI=1S/C34H33N3O4.C2H4O2/c1-22(38)36-26-9-11-27(12-10-26)41-21-25-18-24(8-15-32(25)39-2)33-34-29(16-17-35-33)30-19-28(13-14-31(30)37-34)40-20-23-6-4-3-5-7-23;1-2(3)4/h3-15,18-19,33,35,37H,16-17,20-21H2,1-2H3,(H,36,38);1H3,(H,3,4)
• InChIKey: DBPOUORSXYTTKF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246006
• PubChem CID: 52993676

理论计算性质

• Acid pKa: 14.951568
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.95038
• LogD (pH = 7.4): 4.6729383
• Log P: 5.588129
• 摩尔折射率: 161.3402 cm^3
• 极化性: 63.005592 Å^3
• 极化表面积: 84.61 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: CH3COOH
• 简要说明: Rotamers
• 分类: Derivatives & analogs of Natural Compounds