3-[1-(6-methylpyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole

• ChemBase编号: 836938
• 分子式: C25H24N4O2
• 平均质量: 412.48366
• 单一同位素质量: 412.18992603
• SMILES: c1(C(=O)N2C(c3c(c4c([nH]3)cccc4)CC2)c2nc(ccc2)C)noc2c1CCCC2
• Canonical SMILES: Cc1cccc(n1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1noc2c1CCCC2
• InChI: InChI=1S/C25H24N4O2/c1-15-7-6-11-20(26-15)24-22-17(16-8-2-4-10-19(16)27-22)13-14-29(24)25(30)23-18-9-3-5-12-21(18)31-28-23/h2,4,6-8,10-11,24,27H,3,5,9,12-14H2,1H3
• InChIKey: SJSBEYGGWNRHKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(6-methylpyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
• IUPAC传统名: 3-[1-(6-methylpyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
• 别名: 1-(6-methyl-2-pyridinyl)-2-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.143879
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9245594
• LogD (pH = 7.4): 3.9523394
• Log P: 3.9527056
• 摩尔折射率: 118.67 cm^3
• 极化性: 45.676994 Å^3
• 极化表面积: 75.02 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: 4
• 质子供体: 1
• Log P: 3.24
• LOG S: -6.95
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 2