5-{1-cyclohexyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-3-methyl-1,2-oxazole

• ChemBase编号: 691030
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)c1onc(c1)C)C2C1CCCCC1
• Canonical SMILES: Cc1noc(c1)C(=O)N1CCc2c(C1C1CCCCC1)[nH]c1c2cccc1
• InChI: InChI=1S/C22H25N3O2/c1-14-13-19(27-24-14)22(26)25-12-11-17-16-9-5-6-10-18(16)23-20(17)21(25)15-7-3-2-4-8-15/h5-6,9-10,13,15,21,23H,2-4,7-8,11-12H2,1H3
• InChIKey: NFYPPOBZIVNNRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-cyclohexyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-3-methyl-1,2-oxazole
• IUPAC传统名: 5-{1-cyclohexyl-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-3-methyl-1,2-oxazole
• 别名: 1-cyclohexyl-2-[(3-methylisoxazol-5-yl)carbonyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.284262
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6443288
• LogD (pH = 7.4): 3.64433
• Log P: 3.64433
• 摩尔折射率: 105.1422 cm^3
• 极化性: 40.821987 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: 2.92
• LOG S: -4.34
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 2