6-methyl-2-(oxolan-2-ylmethyl)-1H,2H,3H,4H,5H-pyrido[4,3-b]indole

• ChemBase编号: 551260
• 分子式: C17H22N2O
• 平均质量: 270.36938
• 单一同位素质量: 270.17321333
• SMILES: c12c([nH]c3c1cccc3C)CCN(C2)CC1OCCC1
• Canonical SMILES: Cc1cccc2c1[nH]c1c2CN(CC1)CC1CCCO1
• InChI: InChI=1S/C17H22N2O/c1-12-4-2-6-14-15-11-19(10-13-5-3-9-20-13)8-7-16(15)18-17(12)14/h2,4,6,13,18H,3,5,7-11H2,1H3
• InChIKey: DOXYADKNVWEUKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-(oxolan-2-ylmethyl)-1H,2H,3H,4H,5H-pyrido[4,3-b]indole
• IUPAC传统名: 6-methyl-2-(oxolan-2-ylmethyl)-1H,3H,4H,5H-pyrido[4,3-b]indole
• 别名: 6-methyl-2-(tetrahydro-2-furanylmethyl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 16.245586
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.616814
• LogD (pH = 7.4): 2.281323
• Log P: 2.676603
• 摩尔折射率: 82.2806 cm^3
• 极化性: 32.753876 Å^3
• 极化表面积: 28.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.13
• LOG S: -2.84
• 极化表面积: 28.26 Å^2
• 可自由旋转的化学键: 2