3-methyl-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)-5,6-dihydro-1,4-dioxine-2-carboxamide

• ChemBase编号: 777289
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: C1(=C(OCCO1)C)C(=O)NC1c2c(nc(nc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(C1=C(C)OCCO1)NC1CCCc2c1cnc(n2)c1ccccc1
• InChI: InChI=1S/C20H21N3O3/c1-13-18(26-11-10-25-13)20(24)23-17-9-5-8-16-15(17)12-21-19(22-16)14-6-3-2-4-7-14/h2-4,6-7,12,17H,5,8-11H2,1H3,(H,23,24)
• InChIKey: JOKIXTKHJHWHQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)-5,6-dihydro-1,4-dioxine-2-carboxamide
• IUPAC传统名: 3-methyl-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)-5,6-dihydro-1,4-dioxine-2-carboxamide
• 别名: 3-methyl-N-(2-phenyl-5,6,7,8-tetrahydro-5-quinazolinyl)-5,6-dihydro-1,4-dioxine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.93802
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4646316
• LogD (pH = 7.4): 1.46485
• Log P: 1.4648539
• 摩尔折射率: 109.7539 cm^3
• 极化性: 38.040424 Å^3
• 极化表面积: 73.34 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: 2.12
• LOG S: -4.92
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 3