N-cyclopropyl-N-{[7-fluoro-2-(morpholin-4-yl)quinolin-3-yl]methyl}-3-methylthiophene-2-carboxamide

• ChemBase编号: 763155
• 分子式: C23H24FN3O2S
• 平均质量: 425.5189632
• 单一同位素质量: 425.15732624
• SMILES: c1(c(nc2c(c1)ccc(c2)F)N1CCOCC1)CN(C(=O)c1c(ccs1)C)C1CC1
• Canonical SMILES: Fc1ccc2c(c1)nc(c(c2)CN(C(=O)c1sccc1C)C1CC1)N1CCOCC1
• InChI: InChI=1S/C23H24FN3O2S/c1-15-6-11-30-21(15)23(28)27(19-4-5-19)14-17-12-16-2-3-18(24)13-20(16)25-22(17)26-7-9-29-10-8-26/h2-3,6,11-13,19H,4-5,7-10,14H2,1H3
• InChIKey: BLCCVMZXHUGNKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-{[7-fluoro-2-(morpholin-4-yl)quinolin-3-yl]methyl}-3-methylthiophene-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-{[7-fluoro-2-(morpholin-4-yl)quinolin-3-yl]methyl}-3-methylthiophene-2-carboxamide
• 别名: N-cyclopropyl-N-{[7-fluoro-2-(4-morpholinyl)-3-quinolinyl]methyl}-3-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.5762386
• LogD (pH = 7.4): 4.6705856
• Log P: 4.671936
• 摩尔折射率: 116.639 cm^3
• 极化性: 44.55358 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.28
• LOG S: -4.76
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5