3-(1,2-oxazolidin-2-yl)-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)propanamide

• ChemBase编号: 856485
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c12c(nc(nc2)c2ccccc2)CCCC1NC(=O)CCN1OCCC1
• Canonical SMILES: O=C(NC1CCCc2c1cnc(n2)c1ccccc1)CCN1CCCO1
• InChI: InChI=1S/C20H24N4O2/c25-19(10-12-24-11-5-13-26-24)22-17-8-4-9-18-16(17)14-21-20(23-18)15-6-2-1-3-7-15/h1-3,6-7,14,17H,4-5,8-13H2,(H,22,25)
• InChIKey: KEKQHQIZUDPKKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,2-oxazolidin-2-yl)-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)propanamide
• IUPAC传统名: 3-(1,2-oxazolidin-2-yl)-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)propanamide
• 别名: 3-(2-isoxazolidinyl)-N-(2-phenyl-5,6,7,8-tetrahydro-5-quinazolinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.306326
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9761817
• LogD (pH = 7.4): 1.9765573
• Log P: 1.976562
• 摩尔折射率: 109.7856 cm^3
• 极化性: 39.11578 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.13
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5