N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-methyl-2-oxo-1,2-dihydroquinazoline-4-carboxamide

• ChemBase编号: 862799
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(nc(=O)[nH]c2c1cccc2)C(=O)N(CC1CCN(CC1)CCOC)C
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1nc(=O)[nH]c2c1cccc2)C
• InChI: InChI=1S/C19H26N4O3/c1-22(13-14-7-9-23(10-8-14)11-12-26-2)18(24)17-15-5-3-4-6-16(15)20-19(25)21-17/h3-6,14H,7-13H2,1-2H3,(H,20,21,25)
• InChIKey: IENGRWUDJZVKSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-methyl-2-oxo-1,2-dihydroquinazoline-4-carboxamide
• IUPAC传统名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-methyl-2-oxo-1H-quinazoline-4-carboxamide
• 别名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-methyl-2-oxo-1,2-dihydroquinazoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.090406
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0505302
• LogD (pH = 7.4): -0.38649476
• Log P: 0.79777586
• 摩尔折射率: 101.6807 cm^3
• 极化性: 38.157177 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.43
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 6