3-methyl-5-{[1-(propan-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1,2-oxazole

• ChemBase编号: 447994
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2C(C)C)Cc1onc(c1)C
• Canonical SMILES: Cc1noc(c1)CN1CCc2c(C1C(C)C)[nH]c1c2cccc1
• InChI: InChI=1S/C19H23N3O/c1-12(2)19-18-16(15-6-4-5-7-17(15)20-18)8-9-22(19)11-14-10-13(3)21-23-14/h4-7,10,12,19-20H,8-9,11H2,1-3H3
• InChIKey: CMJYFMXKBGLFEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.369158
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1247783
• LogD (pH = 7.4): 3.3257577
• Log P: 3.4177542
• 摩尔折射率: 92.8123 cm^3
• 极化性: 36.50263 Å^3
• 极化表面积: 45.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.11
• LOG S: -3.1
• 极化表面积: 45.06 Å^2
• 可自由旋转的化学键: 3