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

• ChemBase编号: 617687
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(cc(oc1)CN1CCOCC1)C(=O)NCCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C21H28N4O3/c1-15-18-4-2-3-5-19(18)24-20(23-15)6-7-22-21(26)16-12-17(28-14-16)13-25-8-10-27-11-9-25/h12,14H,2-11,13H2,1H3,(H,22,26)
• InChIKey: HFJDHDQOMLGLLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• IUPAC传统名: N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• 别名: N-[2-(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)ethyl]-5-(4-morpholinylmethyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 13.918647
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3064712
• LogD (pH = 7.4): 1.6317936
• Log P: 1.638009
• 摩尔折射率: 107.1781 cm^3
• 极化性: 40.480904 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.37
• LOG S: -3.17
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6