2-methyl-N-{[7-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 458764
• 分子式: C24H28N2O2S
• 平均质量: 408.55632
• 单一同位素质量: 408.18714915
• SMILES: n1c(c(CN(C(=O)C(C)C)CC2OCCC2)cc2c1cc(cc2)C)c1sccc1
• Canonical SMILES: Cc1ccc2c(c1)nc(c(c2)CN(C(=O)C(C)C)CC1CCCO1)c1cccs1
• InChI: InChI=1S/C24H28N2O2S/c1-16(2)24(27)26(15-20-6-4-10-28-20)14-19-13-18-9-8-17(3)12-21(18)25-23(19)22-7-5-11-29-22/h5,7-9,11-13,16,20H,4,6,10,14-15H2,1-3H3
• InChIKey: RCINTHSFCWNWGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[7-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: 2-methyl-N-{[7-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)propanamide
• 别名: 2-methyl-N-{[7-methyl-2-(2-thienyl)-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): 5.283959
• LogD (pH = 7.4): 5.2849355
• Log P: 5.284948
• 摩尔折射率: 116.9446 cm^3
• 极化性: 47.942783 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: -4.93
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5