4-methyl-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-5-oxooxolane-3-carboxamide

• ChemBase编号: 856274
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: C1(C(C(=O)OC1)C)C(=O)NCCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: O=C(C1COC(=O)C1C)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C17H23N3O3/c1-10-13(9-23-17(10)22)16(21)18-8-7-15-19-11(2)12-5-3-4-6-14(12)20-15/h10,13H,3-9H2,1-2H3,(H,18,21)
• InChIKey: IOWUXJXRCIGDPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-5-oxooxolane-3-carboxamide
• IUPAC传统名: 4-methyl-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-5-oxooxolane-3-carboxamide
• 别名: 4-methyl-N-[2-(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)ethyl]-5-oxotetrahydro-3-furancarboxamide

理论计算性质

JChem

• Acid pKa: 15.213221
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4252757
• LogD (pH = 7.4): 1.4256138
• Log P: 1.425618
• 摩尔折射率: 84.8243 cm^3
• 极化性: 32.799023 Å^3
• 极化表面积: 81.18 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: 1.38
• LOG S: -3.32
• 极化表面积: 81.18 Å^2
• 可自由旋转的化学键: 4