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

• ChemBase编号: 413954
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OC)N1CCC(C(=O)N(C2CCOC2)C)CC1
• Canonical SMILES: COc1ccc2c(c1)nc(nc2C)N1CCC(CC1)C(=O)N(C1COCC1)C
• InChI: InChI=1S/C21H28N4O3/c1-14-18-5-4-17(27-3)12-19(18)23-21(22-14)25-9-6-15(7-10-25)20(26)24(2)16-8-11-28-13-16/h4-5,12,15-16H,6-11,13H2,1-3H3
• InChIKey: AFJSFSAGIHWXNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6170568
• LogD (pH = 7.4): 1.7974591
• Log P: 1.8003378
• 摩尔折射率: 107.8374 cm^3
• 极化性: 42.162483 Å^3
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.13
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 3