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

• ChemBase编号: 654391
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2C(C)(C)C)Cc1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)CN1CCc2c(C1C(C)(C)C)[nH]c1c2cccc1
• InChI: InChI=1S/C22H28N2O2/c1-22(2,3)21-20-18(17-7-5-6-8-19(17)23-20)11-12-24(21)13-15-9-10-16(26-15)14-25-4/h5-10,21,23H,11-14H2,1-4H3
• InChIKey: SGVCRRJGTCFHLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.363348
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8681934
• LogD (pH = 7.4): 4.127664
• Log P: 4.2358627
• 摩尔折射率: 105.1349 cm^3
• 极化性: 41.84198 Å^3
• 极化表面积: 41.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.82
• LOG S: -4.05
• 极化表面积: 41.4 Å^2
• 可自由旋转的化学键: 4