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

• ChemBase编号: 532700
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c12c(nc(nc2)c2ccccc2)CCCC1NC(=O)CCN1OCCCC1
• Canonical SMILES: O=C(NC1CCCc2c1cnc(n2)c1ccccc1)CCN1CCCCO1
• InChI: InChI=1S/C21H26N4O2/c26-20(11-13-25-12-4-5-14-27-25)23-18-9-6-10-19-17(18)15-22-21(24-19)16-7-2-1-3-8-16/h1-3,7-8,15,18H,4-6,9-14H2,(H,23,26)
• InChIKey: ZHOORGCLABVQPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.351752
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4513135
• LogD (pH = 7.4): 2.4520957
• Log P: 2.4521058
• 摩尔折射率: 114.4302 cm^3
• 极化性: 40.958267 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: 2.71
• LOG S: -3.67
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5