N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)oxane-4-carboxamide

• ChemBase编号: 558678
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c12c(nc(nc2)c2ccccc2)CCCC1NC(=O)C1CCOCC1
• Canonical SMILES: O=C(C1CCOCC1)NC1CCCc2c1cnc(n2)c1ccccc1
• InChI: InChI=1S/C20H23N3O2/c24-20(15-9-11-25-12-10-15)23-18-8-4-7-17-16(18)13-21-19(22-17)14-5-2-1-3-6-14/h1-3,5-6,13,15,18H,4,7-12H2,(H,23,24)
• InChIKey: XKBACYPXOLDUAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)oxane-4-carboxamide
• IUPAC传统名: N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)oxane-4-carboxamide
• 别名: N-(2-phenyl-5,6,7,8-tetrahydro-5-quinazolinyl)tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.260485
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.574284
• LogD (pH = 7.4): 2.57451
• Log P: 2.574513
• 摩尔折射率: 106.5593 cm^3
• 极化性: 37.58926 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.2
• LOG S: -4.0
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 3