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

• ChemBase编号: 651599
• 分子式: C25H22N4OS
• 平均质量: 426.53338
• 单一同位素质量: 426.15143234
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ncccc1)Cc1nc(oc1C)c1sccc1
• Canonical SMILES: Cc1oc(nc1CN1CCc2c(C1c1ccccn1)[nH]c1c2cccc1)c1cccs1
• InChI: InChI=1S/C25H22N4OS/c1-16-21(28-25(30-16)22-10-6-14-31-22)15-29-13-11-18-17-7-2-3-8-19(17)27-23(18)24(29)20-9-4-5-12-26-20/h2-10,12,14,24,27H,11,13,15H2,1H3
• InChIKey: ZRIYOZIAWBADFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl)pyridine
• IUPAC传统名: 2-(2-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl)pyridine
• 别名: 2-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}-1-(2-pyridinyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 16.23754
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.493293
• LogD (pH = 7.4): 4.5224543
• Log P: 4.522839
• 摩尔折射率: 132.4941 cm^3
• 极化性: 48.615566 Å^3
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.2
• LOG S: -5.89
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4