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

• ChemBase编号: 369879
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OC)N1CC(C(=O)NC(COC)CC)CCC1
• Canonical SMILES: COCC(NC(=O)C1CCCN(C1)c1nc(C)c2c(n1)cc(cc2)OC)CC
• InChI: InChI=1S/C21H30N4O3/c1-5-16(13-27-3)23-20(26)15-7-6-10-25(12-15)21-22-14(2)18-9-8-17(28-4)11-19(18)24-21/h8-9,11,15-16H,5-7,10,12-13H2,1-4H3,(H,23,26)
• InChIKey: JOSMUJFDSMSULG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-methoxy-4-methylquinazolin-2-yl)-N-(1-methoxybutan-2-yl)piperidine-3-carboxamide
• IUPAC传统名: 1-(7-methoxy-4-methylquinazolin-2-yl)-N-(1-methoxybutan-2-yl)piperidine-3-carboxamide
• 别名: N-[1-(methoxymethyl)propyl]-1-(7-methoxy-4-methyl-2-quinazolinyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.171375
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.542681
• LogD (pH = 7.4): 2.7206342
• Log P: 2.7234647
• 摩尔折射率: 109.1629 cm^3
• 极化性: 42.89017 Å^3
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.67
• LOG S: -4.61
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 4