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

• ChemBase编号: 341288
• 分子式: C22H24N2O2S
• 平均质量: 380.50316
• 单一同位素质量: 380.15584902
• SMILES: n1c(c(CN(C(=O)C)CC2OCCC2)cc2c1cc(cc2)C)c1sccc1
• Canonical SMILES: Cc1ccc2c(c1)nc(c(c2)CN(C(=O)C)CC1CCCO1)c1cccs1
• InChI: InChI=1S/C22H24N2O2S/c1-15-7-8-17-12-18(13-24(16(2)25)14-19-5-3-9-26-19)22(23-20(17)11-15)21-6-4-10-27-21/h4,6-8,10-12,19H,3,5,9,13-14H2,1-2H3
• InChIKey: BQDBEZCVBVDOHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: N-{[7-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)acetamide
• 别名: N-{[7-methyl-2-(2-thienyl)-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0404367
• LogD (pH = 7.4): 4.0414133
• Log P: 4.0414257
• 摩尔折射率: 107.7432 cm^3
• 极化性: 44.251 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.95
• LOG S: -4.79
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5