2-(3-{[1-(4-fluoro-3-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 383144
• 分子式: C27H27FN2O3
• 平均质量: 446.5132832
• 单一同位素质量: 446.20057095
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(c(cc1)F)OC)Cc1cc(OCCO)ccc1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCc2c(C1c1ccc(c(c1)OC)F)[nH]c1c2cccc1
• InChI: InChI=1S/C27H27FN2O3/c1-32-25-16-19(9-10-23(25)28)27-26-22(21-7-2-3-8-24(21)29-26)11-12-30(27)17-18-5-4-6-20(15-18)33-14-13-31/h2-10,15-16,27,29,31H,11-14,17H2,1H3
• InChIKey: SACJOSGWZRMHJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[1-(4-fluoro-3-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(3-{[1-(4-fluoro-3-methoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}phenoxy)ethanol
• 别名: 2-(3-{[1-(4-fluoro-3-methoxyphenyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]methyl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 15.07372
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.2214656
• LogD (pH = 7.4): 4.6111407
• Log P: 4.619265
• 摩尔折射率: 127.2048 cm^3
• 极化性: 49.94269 Å^3
• 极化表面积: 57.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.62
• LOG S: -5.22
• 极化表面积: 57.72 Å^2
• 可自由旋转的化学键: 6