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

• ChemBase编号: 828127
• 分子式: C24H23N3O2
• 平均质量: 385.45832
• 单一同位素质量: 385.17902699
• SMILES: N1(C(=O)c2c(oc(c2)C)C)C(c2c(c3c([nH]2)cccc3)CC1)c1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C24H23N3O2/c1-14-7-6-10-21(25-14)23-22-18(17-8-4-5-9-20(17)26-22)11-12-27(23)24(28)19-13-15(2)29-16(19)3/h4-10,13,23,26H,11-12H2,1-3H3
• InChIKey: NOZTUVOGHPRSEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.1439
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4971824
• LogD (pH = 7.4): 3.5249639
• Log P: 3.52533
• 摩尔折射率: 112.8991 cm^3
• 极化性: 43.612385 Å^3
• 极化表面积: 62.13 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: 3
• 质子供体: 1
• Log P: 3.8
• LOG S: -6.71
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 2