2-{2-[5-(methoxymethyl)furan-2-carbonyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-6-methylpyridine

• ChemBase编号: 329939
• 分子式: C24H23N3O3
• 平均质量: 401.45772
• 单一同位素质量: 401.17394161
• SMILES: c12C(N(C(=O)c3oc(cc3)COC)CCc1c1c([nH]2)cccc1)c1nc(ccc1)C
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCc2c(C1c1cccc(n1)C)[nH]c1c2cccc1
• InChI: InChI=1S/C24H23N3O3/c1-15-6-5-9-20(25-15)23-22-18(17-7-3-4-8-19(17)26-22)12-13-27(23)24(28)21-11-10-16(30-21)14-29-2/h3-11,23,26H,12-14H2,1-2H3
• InChIKey: IYLPGUBMOKYYSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[5-(methoxymethyl)furan-2-carbonyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-6-methylpyridine
• IUPAC传统名: 2-{2-[5-(methoxymethyl)furan-2-carbonyl]-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-6-methylpyridine
• 别名: 2-[5-(methoxymethyl)-2-furoyl]-1-(6-methyl-2-pyridinyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.143872
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8138409
• LogD (pH = 7.4): 2.8416202
• Log P: 2.8419864
• 摩尔折射率: 113.9218 cm^3
• 极化性: 44.444935 Å^3
• 极化表面积: 71.36 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: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -5.96
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 3