bis(1-[3-(4-fluorophenoxymethyl)-4-methoxyphenyl]-6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indole); acetic acid

• ChemBase编号: 188040
• 分子式: C54H54F2N4O8
• 平均质量: 925.0253664
• 单一同位素质量: 924.39097115
• SMILES: c12[nH]c3c(c1CCNC2c1cc(c(cc1)OC)COc1ccc(F)cc1)cc(cc3)OC.c12[nH]c3c(c1CCNC2c1cc(c(cc1)OC)COc1ccc(F)cc1)cc(cc3)OC.C(=O)(O)C
• Canonical SMILES: CC(=O)O.COc1ccc(cc1COc1ccc(cc1)F)C1NCCc2c1[nH]c1c2cc(cc1)OC.COc1ccc(cc1COc1ccc(cc1)F)C1NCCc2c1[nH]c1c2cc(cc1)OC
• InChI: InChI=1S/2C26H25FN2O3.C2H4O2/c2*1-30-20-8-9-23-22(14-20)21-11-12-28-25(26(21)29-23)16-3-10-24(31-2)17(13-16)15-32-19-6-4-18(27)5-7-19;1-2(3)4/h2*3-10,13-14,25,28-29H,11-12,15H2,1-2H3;1H3,(H,3,4)
• InChIKey: MDERKRNHIXXEHQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164243950
• PubChem CID: 52993567

理论计算性质

• Acid pKa: 16.555222
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.130218
• LogD (pH = 7.4): 3.8526626
• Log P: 4.7686477
• 摩尔折射率: 122.081 cm^3
• 极化性: 48.15302 Å^3
• 极化表面积: 55.51 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: Solv.with 0,4 CH3COOH
• 简要说明: Rotamers & Protomers
• 分类: Derivatives & analogs of Natural Compounds