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

• ChemBase编号: 323740
• 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)Cc1nc(oc1)C
• Canonical SMILES: Cc1occ(n1)CN1CCc2c(C1C(C)C)[nH]c1c2cccc1
• InChI: InChI=1S/C19H23N3O/c1-12(2)19-18-16(15-6-4-5-7-17(15)21-18)8-9-22(19)10-14-11-23-13(3)20-14/h4-7,11-12,19,21H,8-10H2,1-3H3
• InChIKey: NRYKWNLXLJEHEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.36917
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4958076
• LogD (pH = 7.4): 3.1295602
• Log P: 3.1482656
• 摩尔折射率: 91.5292 cm^3
• 极化性: 36.501755 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: 2.75
• LOG S: -2.79
• 极化表面积: 45.06 Å^2
• 可自由旋转的化学键: 3