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

• ChemBase编号: 326084
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: n1c2c(nc(c1C)C)ccc(C(=O)NCCc1nc3c(c(n1)C)CCCC3)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C22H25N5O/c1-13-14(2)25-20-12-16(8-9-19(20)24-13)22(28)23-11-10-21-26-15(3)17-6-4-5-7-18(17)27-21/h8-9,12H,4-7,10-11H2,1-3H3,(H,23,28)
• InChIKey: HIZFMOAUKMEWOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.807987
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6516213
• LogD (pH = 7.4): 2.652036
• Log P: 2.6520412
• 摩尔折射率: 107.7454 cm^3
• 极化性: 42.149937 Å^3
• 极化表面积: 80.66 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: 3.1
• LOG S: -4.58
• 极化表面积: 80.66 Å^2
• 可自由旋转的化学键: 4