2-[2-(2-methylfuran-3-carbonyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]pyridine

• ChemBase编号: 372741
• 分子式: C22H19N3O2
• 平均质量: 357.40516
• 单一同位素质量: 357.14772686
• SMILES: N1(C(=O)c2c(occ2)C)C(c2c(c3c([nH]2)cccc3)CC1)c1ncccc1
• Canonical SMILES: Cc1occc1C(=O)N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1
• InChI: InChI=1S/C22H19N3O2/c1-14-15(10-13-27-14)22(26)25-12-9-17-16-6-2-3-7-18(16)24-20(17)21(25)19-8-4-5-11-23-19/h2-8,10-11,13,21,24H,9,12H2,1H3
• InChIKey: YVVDZHAYZBIXHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.143905
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1889212
• LogD (pH = 7.4): 3.1943293
• Log P: 3.1943986
• 摩尔折射率: 103.1579 cm^3
• 极化性: 40.07919 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: 2.81
• LOG S: -5.46
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 2