2-(2-methoxyphenyl)-5-methyl-4-{[1-(propan-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1,3-oxazole

• ChemBase编号: 536553
• 分子式: C26H29N3O2
• 平均质量: 415.52736
• 单一同位素质量: 415.22597718
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2C(C)C)Cc1nc(oc1C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1oc(c(n1)CN1CCc2c(C1C(C)C)[nH]c1c2cccc1)C
• InChI: InChI=1S/C26H29N3O2/c1-16(2)25-24-19(18-9-5-7-11-21(18)27-24)13-14-29(25)15-22-17(3)31-26(28-22)20-10-6-8-12-23(20)30-4/h5-12,16,25,27H,13-15H2,1-4H3
• InChIKey: SVMGRRXEUSVWBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyphenyl)-5-methyl-4-{[1-(propan-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1,3-oxazole
• IUPAC传统名: 4-({1-isopropyl-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)-2-(2-methoxyphenyl)-5-methyl-1,3-oxazole
• 别名: 1-isopropyl-2-{[2-(2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 16.36917
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9736164
• LogD (pH = 7.4): 5.029927
• Log P: 5.0918612
• 摩尔折射率: 133.803 cm^3
• 极化性: 49.32999 Å^3
• 极化表面积: 54.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.92
• LOG S: -5.44
• 极化表面积: 54.29 Å^2
• 可自由旋转的化学键: 3