N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-2-(morpholin-3-yl)acetamide

• ChemBase编号: 731639
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: n1c2c(c(nc1CNC(=O)CC1NCCOC1)C)CCCC2
• Canonical SMILES: O=C(CC1NCCOC1)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C16H24N4O2/c1-11-13-4-2-3-5-14(13)20-15(19-11)9-18-16(21)8-12-10-22-7-6-17-12/h12,17H,2-10H2,1H3,(H,18,21)
• InChIKey: XSBLOVNAKKTURM-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]-2-(morpholin-3-yl)acetamide
• IUPAC传统名: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-2-(morpholin-3-yl)acetamide
• 别名: N-[(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)methyl]-2-(3-morpholinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.259541
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8375417
• LogD (pH = 7.4): -0.108621344
• Log P: 0.46392074
• 摩尔折射率: 83.3785 cm^3
• 极化性: 32.38748 Å^3
• 极化表面积: 76.14 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: 2
• Log P: -0.13
• LOG S: -2.62
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 4