8-methoxy-2-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}-1H,2H,3H,4H,5H-pyrido[4,3-b]indole

• ChemBase编号: 789008
• 分子式: C21H24N2O2S
• 平均质量: 368.49246
• 单一同位素质量: 368.15584902
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)Cc1sc(cc1)C1OCCC1
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)Cc1ccc(s1)C1CCCO1
• InChI: InChI=1S/C21H24N2O2S/c1-24-14-4-6-18-16(11-14)17-13-23(9-8-19(17)22-18)12-15-5-7-21(26-15)20-3-2-10-25-20/h4-7,11,20,22H,2-3,8-10,12-13H2,1H3
• InChIKey: GCLKGFHTSPVVSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-2-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}-1H,2H,3H,4H,5H-pyrido[4,3-b]indole
• IUPAC传统名: 8-methoxy-2-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}-1H,3H,4H,5H-pyrido[4,3-b]indole
• 别名: 8-methoxy-2-{[5-(tetrahydrofuran-2-yl)-2-thienyl]methyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 16.239288
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3589094
• LogD (pH = 7.4): 3.5963075
• Log P: 3.6980567
• 摩尔折射率: 105.5128 cm^3
• 极化性: 41.70473 Å^3
• 极化表面积: 37.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -3.42
• 极化表面积: 37.49 Å^2
• 可自由旋转的化学键: 4