N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-4-oxo-4H-chromene-2-carboxamide

• ChemBase编号: 661080
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: c1(cc(=O)c2c(o1)cccc2)C(=O)NCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: O=C(c1cc(=O)c2c(o1)cccc2)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C20H19N3O3/c1-12-13-6-2-4-8-15(13)23-19(22-12)11-21-20(25)18-10-16(24)14-7-3-5-9-17(14)26-18/h3,5,7,9-10H,2,4,6,8,11H2,1H3,(H,21,25)
• InChIKey: DYNQQCJISCAAQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-4-oxo-4H-chromene-2-carboxamide
• IUPAC传统名: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-4-oxochromene-2-carboxamide
• 别名: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-4-oxo-4H-chromene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.065674
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.424173
• LogD (pH = 7.4): 2.4242995
• Log P: 2.4243097
• 摩尔折射率: 97.7498 cm^3
• 极化性: 36.561623 Å^3
• 极化表面积: 81.18 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: 5
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.63
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 3