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

• ChemBase编号: 730558
• 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)Cc1cscc1)C1CC1
• Canonical SMILES: Fc1ccc2c(c1)nc(c(c2)CN(C(=O)Cc1cscc1)C1CC1)N1CCOCC1
• InChI: InChI=1S/C23H24FN3O2S/c24-19-2-1-17-12-18(23(25-21(17)13-19)26-6-8-29-9-7-26)14-27(20-3-4-20)22(28)11-16-5-10-30-15-16/h1-2,5,10,12-13,15,20H,3-4,6-9,11,14H2
• InChIKey: IBEZXXSNNFJKKA-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}-2-(thiophen-3-yl)acetamide
• IUPAC传统名: N-cyclopropyl-N-{[7-fluoro-2-(morpholin-4-yl)quinolin-3-yl]methyl}-2-(thiophen-3-yl)acetamide
• 别名: N-cyclopropyl-N-{[7-fluoro-2-(4-morpholinyl)-3-quinolinyl]methyl}-2-(3-thienyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9105275
• LogD (pH = 7.4): 4.00489
• Log P: 4.006241
• 摩尔折射率: 115.8651 cm^3
• 极化性: 44.83033 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.39
• LOG S: -4.88
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6