6-(benzyloxy)-1-[4-methoxy-3-(2,4,6-tribromophenoxymethyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole; acetic acid

• ChemBase编号: 187844
• 分子式: C34H31Br3N2O5
• 平均质量: 787.33234
• 单一同位素质量: 783.9783081
• SMILES: c12[nH]c3c(c1CCNC2c1cc(COc2c(cc(cc2Br)Br)Br)c(cc1)OC)cc(OCc1ccccc1)cc3.C(=O)(O)C
• Canonical SMILES: CC(=O)O.COc1ccc(cc1COc1c(Br)cc(cc1Br)Br)C1NCCc2c1[nH]c1c2cc(cc1)OCc1ccccc1
• InChI: InChI=1S/C32H27Br3N2O3.C2H4O2/c1-38-29-10-7-20(13-21(29)18-40-32-26(34)14-22(33)15-27(32)35)30-31-24(11-12-36-30)25-16-23(8-9-28(25)37-31)39-17-19-5-3-2-4-6-19;1-2(3)4/h2-10,13-16,30,36-37H,11-12,17-18H2,1H3;1H3,(H,3,4)
• InChIKey: RWQWDGMQQCGPQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(benzyloxy)-1-[4-methoxy-3-(2,4,6-tribromophenoxymethyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole; acetic acid
• IUPAC传统名: 6-(benzyloxy)-1-[4-methoxy-3-(2,4,6-tribromophenoxymethyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole; acetic acid

登记号

• PubChem SID: 164243754
• PubChem CID: 52993554

理论计算性质

• Acid pKa: 16.540352
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 6.0189295
• LogD (pH = 7.4): 7.7414875
• Log P: 8.656677
• 摩尔折射率: 169.3456 cm^3
• 极化性: 66.297615 Å^3
• 极化表面积: 55.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: CH3COOH
• 分类: Derivatives & analogs of Natural Compounds