5-methyl-4-{1-[3-(trifluoromethyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1,2-oxazole

• ChemBase编号: 431892
• 分子式: C23H18F3N3O2
• 平均质量: 425.4031296
• 单一同位素质量: 425.13511149
• SMILES: N1(C(=O)c2c(onc2)C)C(c2c(c3c([nH]2)cccc3)CC1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: Cc1oncc1C(=O)N1CCc2c(C1c1cccc(c1)C(F)(F)F)[nH]c1c2cccc1
• InChI: InChI=1S/C23H18F3N3O2/c1-13-18(12-27-31-13)22(30)29-10-9-17-16-7-2-3-8-19(16)28-20(17)21(29)14-5-4-6-15(11-14)23(24,25)26/h2-8,11-12,21,28H,9-10H2,1H3
• InChIKey: XFRZAUWFVYYDHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.180035
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.2805576
• LogD (pH = 7.4): 4.2805586
• Log P: 4.2805586
• 摩尔折射率: 110.6642 cm^3
• 极化性: 41.07981 Å^3
• 极化表面积: 62.13 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: 4.28
• LOG S: -6.79
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 2