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

• ChemBase编号: 445417
• 分子式: C22H26FN3O3
• 平均质量: 399.4585432
• 单一同位素质量: 399.19581993
• SMILES: c1(c(nc2c(c1)ccc(c2)F)N1CCOCC1)CN(C(=O)C1OCCC1)C1CC1
• Canonical SMILES: Fc1ccc2c(c1)nc(c(c2)CN(C(=O)C1CCCO1)C1CC1)N1CCOCC1
• InChI: InChI=1S/C22H26FN3O3/c23-17-4-3-15-12-16(21(24-19(15)13-17)25-7-10-28-11-8-25)14-26(18-5-6-18)22(27)20-2-1-9-29-20/h3-4,12-13,18,20H,1-2,5-11,14H2
• InChIKey: FNDQTMPPJKLSGR-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}oxolane-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-{[7-fluoro-2-(morpholin-4-yl)quinolin-3-yl]methyl}oxolane-2-carboxamide
• 别名: N-cyclopropyl-N-{[7-fluoro-2-(4-morpholinyl)-3-quinolinyl]methyl}tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 19.876299
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7393796
• LogD (pH = 7.4): 2.8337405
• Log P: 2.835091
• 摩尔折射率: 107.7771 cm^3
• 极化性: 42.08313 Å^3
• 极化表面积: 54.9 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: 2.89
• LOG S: -2.63
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5