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

• ChemBase编号: 375981
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: c1(nc2c(C(NC(=O)CCOCC)CCC2)cn1)N1CCC(CC1)CO
• Canonical SMILES: CCOCCC(=O)NC1CCCc2c1cnc(n2)N1CCC(CC1)CO
• InChI: InChI=1S/C19H30N4O3/c1-2-26-11-8-18(25)21-16-4-3-5-17-15(16)12-20-19(22-17)23-9-6-14(13-24)7-10-23/h12,14,16,24H,2-11,13H2,1H3,(H,21,25)
• InChIKey: LBJKVJBLNQPXOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethoxy-N-{2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl}propanamide
• IUPAC传统名: 3-ethoxy-N-{2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl}propanamide
• 别名: 3-ethoxy-N-{2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl}propanamide

理论计算性质

JChem

• Acid pKa: 14.972434
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.8361456
• LogD (pH = 7.4): 0.8421713
• Log P: 0.84224874
• 摩尔折射率: 101.2158 cm^3
• 极化性: 38.311283 Å^3
• 极化表面积: 87.58 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: 2
• Log P: 1.79
• LOG S: -3.37
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 7