N-{[2-(dimethylamino)-7-fluoroquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide

• ChemBase编号: 773993
• 分子式: C29H29FN4O3
• 平均质量: 500.5639632
• 单一同位素质量: 500.22236903
• SMILES: c1(c(nc2c(c1)ccc(c2)F)N(C)C)CN(C(=O)CN1C(=O)CC(C1)c1ccccc1)Cc1occc1
• Canonical SMILES: Fc1ccc2c(c1)nc(c(c2)CN(C(=O)CN1CC(CC1=O)c1ccccc1)Cc1ccco1)N(C)C
• InChI: InChI=1S/C29H29FN4O3/c1-32(2)29-23(13-21-10-11-24(30)15-26(21)31-29)17-33(18-25-9-6-12-37-25)28(36)19-34-16-22(14-27(34)35)20-7-4-3-5-8-20/h3-13,15,22H,14,16-19H2,1-2H3
• InChIKey: SNRVCGRVFUEAEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-7-fluoroquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
• IUPAC传统名: N-{[2-(dimethylamino)-7-fluoroquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
• 别名: N-{[2-(dimethylamino)-7-fluoro-3-quinolinyl]methyl}-N-(2-furylmethyl)-2-(2-oxo-4-phenyl-1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 19.361721
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6526492
• LogD (pH = 7.4): 3.771532
• Log P: 3.7732873
• 摩尔折射率: 139.9173 cm^3
• 极化性: 53.874767 Å^3
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.72
• LOG S: -4.98
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 7