(2E)-N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-3-(3-fluorophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide

• ChemBase编号: 670174
• 分子式: C27H30FN3O2
• 平均质量: 447.5444032
• 单一同位素质量: 447.23220544
• SMILES: c1(c(nc2c(c1)cccc2C)N(C)C)CN(C(=O)/C=C/c1cc(F)ccc1)CC1OCCC1
• Canonical SMILES: Fc1cccc(c1)/C=C/C(=O)N(Cc1cc2cccc(c2nc1N(C)C)C)CC1CCCO1
• InChI: InChI=1S/C27H30FN3O2/c1-19-7-4-9-21-16-22(27(30(2)3)29-26(19)21)17-31(18-24-11-6-14-33-24)25(32)13-12-20-8-5-10-23(28)15-20/h4-5,7-10,12-13,15-16,24H,6,11,14,17-18H2,1-3H3/b13-12+
• InChIKey: HNSRKVVNVMCHNJ-OUKQBFOZSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-3-(3-fluorophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
• IUPAC传统名: (2E)-N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-3-(3-fluorophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
• 别名: (2E)-N-{[2-(dimethylamino)-8-methyl-3-quinolinyl]methyl}-3-(3-fluorophenyl)-N-(tetrahydro-2-furanylmethyl)acrylamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.095925
• LogD (pH = 7.4): 5.4292836
• Log P: 5.4358373
• 摩尔折射率: 131.4638 cm^3
• 极化性: 50.344746 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.86
• LOG S: -6.51
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6