3-[1-(pyridin-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: 365318
• 分子式: C24H22N4O2
• 平均质量: 398.45708
• 单一同位素质量: 398.17427596
• SMILES: c1(C(=O)N2C(c3c(c4c([nH]3)cccc4)CC2)c2ncccc2)noc2c1CCCC2
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1)c1noc2c1CCCC2
• InChI: InChI=1S/C24H22N4O2/c29-24(22-17-8-2-4-11-20(17)30-27-22)28-14-12-16-15-7-1-3-9-18(15)26-21(16)23(28)19-10-5-6-13-25-19/h1,3,5-7,9-10,13,23,26H,2,4,8,11-12,14H2
• InChIKey: MENYGPOSBAICNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(pyridin-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-(pyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
• 别名: 1-(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: 15.143884
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8158584
• LogD (pH = 7.4): 3.821266
• Log P: 3.8213356
• 摩尔折射率: 114.0785 cm^3
• 极化性: 43.911198 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: 2.74
• LOG S: -6.49
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 2