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

• ChemBase编号: 773533
• 分子式: C26H30N2O2
• 平均质量: 402.5286
• 单一同位素质量: 402.23072821
• SMILES: c1(nc2c(cc1CN(C(=O)CC)CC1OCCC1)cc(cc2)C)c1c(C)cccc1
• Canonical SMILES: CCC(=O)N(Cc1cc2cc(C)ccc2nc1c1ccccc1C)CC1CCCO1
• InChI: InChI=1S/C26H30N2O2/c1-4-25(29)28(17-22-9-7-13-30-22)16-21-15-20-14-18(2)11-12-24(20)27-26(21)23-10-6-5-8-19(23)3/h5-6,8,10-12,14-15,22H,4,7,9,13,16-17H2,1-3H3
• InChIKey: BCVHRUZXHFQGQY-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)propanamide
• IUPAC传统名: N-{[6-methyl-2-(2-methylphenyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)propanamide
• 别名: N-{[6-methyl-2-(2-methylphenyl)-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.4742994
• LogD (pH = 7.4): 5.478185
• Log P: 5.478235
• 摩尔折射率: 120.5214 cm^3
• 极化性: 49.267323 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 4.79
• LOG S: -5.04
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5