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

• ChemBase编号: 365299
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: c12c([nH]c3c1cccc3)CCN(C2)Cc1oc(cc1)C1OCCCC1
• Canonical SMILES: C1CCC(OC1)c1ccc(o1)CN1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C21H24N2O2/c1-2-6-18-16(5-1)17-14-23(11-10-19(17)22-18)13-15-8-9-21(25-15)20-7-3-4-12-24-20/h1-2,5-6,8-9,20,22H,3-4,7,10-14H2
• InChIKey: RWSGQCXTWFCRFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-(oxan-2-yl)furan-2-yl]methyl}-1H,2H,3H,4H,5H-pyrido[4,3-b]indole
• IUPAC传统名: 2-{[5-(oxan-2-yl)furan-2-yl]methyl}-1H,3H,4H,5H-pyrido[4,3-b]indole
• 别名: 2-{[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]methyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 15.916122
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9896618
• LogD (pH = 7.4): 3.152405
• Log P: 3.2352235
• 摩尔折射率: 99.245 cm^3
• 极化性: 39.256683 Å^3
• 极化表面积: 41.4 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: 3
• 质子供体: 1
• Log P: 3.11
• LOG S: -3.3
• 极化表面积: 41.4 Å^2
• 可自由旋转的化学键: 3