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

• ChemBase编号: 715274
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: c1(nc2c(C(NC(=O)COCCCC)CCC2)cn1)N1CCC(CC1)CO
• Canonical SMILES: CCCCOCC(=O)NC1CCCc2c1cnc(n2)N1CCC(CC1)CO
• InChI: InChI=1S/C20H32N4O3/c1-2-3-11-27-14-19(26)22-17-5-4-6-18-16(17)12-21-20(23-18)24-9-7-15(13-25)8-10-24/h12,15,17,25H,2-11,13-14H2,1H3,(H,22,26)
• InChIKey: MNGBVROKYRUARV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.312888
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.566224
• LogD (pH = 7.4): 1.5722492
• Log P: 1.572327
• 摩尔折射率: 105.6414 cm^3
• 极化性: 40.147 Å^3
• 极化表面积: 87.58 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: 5
• 质子供体: 2
• Log P: 2.74
• LOG S: -4.29
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 8