2-methyl-6-[2-(oxane-4-carbonyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]pyridine

• ChemBase编号: 830382
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c12C(N(C(=O)C3CCOCC3)CCc1c1c([nH]2)cccc1)c1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)C1CCOCC1
• InChI: InChI=1S/C23H25N3O2/c1-15-5-4-8-20(24-15)22-21-18(17-6-2-3-7-19(17)25-21)9-12-26(22)23(27)16-10-13-28-14-11-16/h2-8,16,22,25H,9-14H2,1H3
• InChIKey: UBYKGPAIOXOTPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[2-(oxane-4-carbonyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]pyridine
• IUPAC传统名: 2-methyl-6-[2-(oxane-4-carbonyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]pyridine
• 别名: 1-(6-methyl-2-pyridinyl)-2-(tetrahydro-2H-pyran-4-ylcarbonyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.144173
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5246255
• LogD (pH = 7.4): 2.5524268
• Log P: 2.5527933
• 摩尔折射率: 108.1665 cm^3
• 极化性: 43.012447 Å^3
• 极化表面积: 58.22 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: 0.82
• LOG S: -5.24
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 2