N-(furan-2-ylmethyl)-1-(7-methoxy-4-methylquinazolin-2-yl)piperidine-3-carboxamide

• ChemBase编号: 375322
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OC)N1CC(C(=O)NCc2occc2)CCC1
• Canonical SMILES: COc1ccc2c(c1)nc(nc2C)N1CCCC(C1)C(=O)NCc1ccco1
• InChI: InChI=1S/C21H24N4O3/c1-14-18-8-7-16(27-2)11-19(18)24-21(23-14)25-9-3-5-15(13-25)20(26)22-12-17-6-4-10-28-17/h4,6-8,10-11,15H,3,5,9,12-13H2,1-2H3,(H,22,26)
• InChIKey: LTBCRLXGEQONLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-1-(7-methoxy-4-methylquinazolin-2-yl)piperidine-3-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-1-(7-methoxy-4-methylquinazolin-2-yl)piperidine-3-carboxamide
• 别名: N-(2-furylmethyl)-1-(7-methoxy-4-methyl-2-quinazolinyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.300873
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.435279
• LogD (pH = 7.4): 2.6132314
• Log P: 2.6160626
• 摩尔折射率: 106.1801 cm^3
• 极化性: 41.28845 Å^3
• 极化表面积: 80.49 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: 5
• 质子供体: 1
• Log P: 3.64
• LOG S: -4.9
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 4