5-methoxy-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)furan-2-carboxamide

• ChemBase编号: 620861
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: c12c(nc(nc2)c2ccccc2)CCCC1NC(=O)c1oc(cc1)OC
• Canonical SMILES: COc1ccc(o1)C(=O)NC1CCCc2c1cnc(n2)c1ccccc1
• InChI: InChI=1S/C20H19N3O3/c1-25-18-11-10-17(26-18)20(24)23-16-9-5-8-15-14(16)12-21-19(22-15)13-6-3-2-4-7-13/h2-4,6-7,10-12,16H,5,8-9H2,1H3,(H,23,24)
• InChIKey: OISJZYZCCMGNJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)furan-2-carboxamide
• IUPAC传统名: 5-methoxy-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)furan-2-carboxamide
• 别名: 5-methoxy-N-(2-phenyl-5,6,7,8-tetrahydro-5-quinazolinyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.008686
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8341515
• LogD (pH = 7.4): 2.8343756
• Log P: 2.8343787
• 摩尔折射率: 106.5865 cm^3
• 极化性: 37.19111 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.82
• LOG S: -5.36
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 3