2-(3-methylfuran-2-carbonyl)-1-(2-methylpropyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase编号: 323667
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: c12c(c3c([nH]2)cccc3)CCN(C(=O)c2c(cco2)C)C1CC(C)C
• Canonical SMILES: CC(CC1N(CCc2c1[nH]c1c2cccc1)C(=O)c1occc1C)C
• InChI: InChI=1S/C21H24N2O2/c1-13(2)12-18-19-16(15-6-4-5-7-17(15)22-19)8-10-23(18)21(24)20-14(3)9-11-25-20/h4-7,9,11,13,18,22H,8,10,12H2,1-3H3
• InChIKey: NLYKKAGNVOFRQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methylfuran-2-carbonyl)-1-(2-methylpropyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC传统名: 2-(3-methylfuran-2-carbonyl)-1-(2-methylpropyl)-1H,3H,4H,9H-pyrido[3,4-b]indole
• 别名: 1-isobutyl-2-(3-methyl-2-furoyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.290465
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.298716
• LogD (pH = 7.4): 4.298716
• Log P: 4.298716
• 摩尔折射率: 99.3405 cm^3
• 极化性: 38.761024 Å^3
• 极化表面积: 49.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.72
• LOG S: -5.5
• 极化表面积: 49.24 Å^2
• 可自由旋转的化学键: 2