1-(2-fluoro-4-methoxyphenyl)-2-{[5-(methoxymethyl)furan-2-yl]methyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase编号: 730547
• 分子式: C25H25FN2O3
• 平均质量: 420.4760032
• 单一同位素质量: 420.18492089
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1c(cc(cc1)OC)F)Cc1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)CN1CCc2c(C1c1ccc(cc1F)OC)[nH]c1c2cccc1
• InChI: InChI=1S/C25H25FN2O3/c1-29-15-18-8-7-17(31-18)14-28-12-11-20-19-5-3-4-6-23(19)27-24(20)25(28)21-10-9-16(30-2)13-22(21)26/h3-10,13,25,27H,11-12,14-15H2,1-2H3
• InChIKey: ADFFPJNGQOKWEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluoro-4-methoxyphenyl)-2-{[5-(methoxymethyl)furan-2-yl]methyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC传统名: 1-(2-fluoro-4-methoxyphenyl)-2-{[5-(methoxymethyl)furan-2-yl]methyl}-1H,3H,4H,9H-pyrido[3,4-b]indole
• 别名: 1-(2-fluoro-4-methoxyphenyl)-2-{[5-(methoxymethyl)-2-furyl]methyl}-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 16.2693
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.163956
• LogD (pH = 7.4): 4.32065
• Log P: 4.323063
• 摩尔折射率: 118.2848 cm^3
• 极化性: 46.191814 Å^3
• 极化表面积: 50.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.73
• LOG S: -5.15
• 极化表面积: 50.63 Å^2
• 可自由旋转的化学键: 4