N-cyclopropyl-N-{[7-fluoro-2-(morpholin-4-yl)quinolin-3-yl]methyl}-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 862646
• 分子式: C22H23FN4O2S
• 平均质量: 426.5070232
• 单一同位素质量: 426.15257522
• SMILES: c1(C(=O)N(Cc2c(nc3c(c2)ccc(c3)F)N2CCOCC2)C2CC2)nc(sc1)C
• Canonical SMILES: Fc1ccc2c(c1)nc(c(c2)CN(C(=O)c1csc(n1)C)C1CC1)N1CCOCC1
• InChI: InChI=1S/C22H23FN4O2S/c1-14-24-20(13-30-14)22(28)27(18-4-5-18)12-16-10-15-2-3-17(23)11-19(15)25-21(16)26-6-8-29-9-7-26/h2-3,10-11,13,18H,4-9,12H2,1H3
• InChIKey: WXJFIXSFFHAEHF-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-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-cyclopropyl-N-{[7-fluoro-2-(morpholin-4-yl)quinolin-3-yl]methyl}-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-cyclopropyl-N-{[7-fluoro-2-(4-morpholinyl)-3-quinolinyl]methyl}-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.317641
• LogD (pH = 7.4): 3.411991
• Log P: 3.4133413
• 摩尔折射率: 113.985 cm^3
• 极化性: 43.69767 Å^3
• 极化表面积: 58.56 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: 4
• 质子供体: 0
• Log P: 3.22
• LOG S: -3.99
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5