N-{2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl}-2-(2-methoxyethoxy)acetamide

• ChemBase编号: 527079
• 分子式: C19H30N4O4
• 平均质量: 378.4659
• 单一同位素质量: 378.22670546
• SMILES: c1(nc2c(C(NC(=O)COCCOC)CCC2)cn1)N1CCC(CC1)CO
• Canonical SMILES: COCCOCC(=O)NC1CCCc2c1cnc(n2)N1CCC(CC1)CO
• InChI: InChI=1S/C19H30N4O4/c1-26-9-10-27-13-18(25)21-16-3-2-4-17-15(16)11-20-19(22-17)23-7-5-14(12-24)6-8-23/h11,14,16,24H,2-10,12-13H2,1H3,(H,21,25)
• InChIKey: LGNUTPOLNFHANB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl}-2-(2-methoxyethoxy)acetamide
• IUPAC传统名: N-{2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl}-2-(2-methoxyethoxy)acetamide
• 别名: N-{2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl}-2-(2-methoxyethoxy)acetamide

理论计算性质

JChem

• Acid pKa: 13.179484
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.1953495
• LogD (pH = 7.4): 0.2013745
• Log P: 0.20145254
• 摩尔折射率: 102.8113 cm^3
• 极化性: 39.03336 Å^3
• 极化表面积: 96.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.09
• LOG S: -2.89
• 极化表面积: 96.81 Å^2
• 可自由旋转的化学键: 8