N-{[6-methyl-2-(2-methylphenyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)furan-2-carboxamide

• ChemBase编号: 635374
• 分子式: C28H28N2O3
• 平均质量: 440.53352
• 单一同位素质量: 440.20999277
• SMILES: c1(nc2c(cc1CN(C(=O)c1occc1)CC1OCCC1)cc(cc2)C)c1c(C)cccc1
• Canonical SMILES: Cc1ccc2c(c1)cc(c(n2)c1ccccc1C)CN(C(=O)c1ccco1)CC1CCCO1
• InChI: InChI=1S/C28H28N2O3/c1-19-11-12-25-21(15-19)16-22(27(29-25)24-9-4-3-7-20(24)2)17-30(18-23-8-5-13-32-23)28(31)26-10-6-14-33-26/h3-4,6-7,9-12,14-16,23H,5,8,13,17-18H2,1-2H3
• InChIKey: QKGXFTPFHDHMTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-methyl-2-(2-methylphenyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-{[6-methyl-2-(2-methylphenyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)furan-2-carboxamide
• 别名: N-{[6-methyl-2-(2-methylphenyl)-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.6881857
• LogD (pH = 7.4): 5.6920705
• Log P: 5.69212
• 摩尔折射率: 128.9559 cm^3
• 极化性: 51.776623 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.08
• LOG S: -5.87
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6