2,3-dimethyl-N-[(4-phenyloxan-4-yl)methyl]quinoxaline-6-carboxamide

• ChemBase编号: 508929
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: n1c2c(nc(c1C)C)ccc(C(=O)NCC1(c3ccccc3)CCOCC1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C23H25N3O2/c1-16-17(2)26-21-14-18(8-9-20(21)25-16)22(27)24-15-23(10-12-28-13-11-23)19-6-4-3-5-7-19/h3-9,14H,10-13,15H2,1-2H3,(H,24,27)
• InChIKey: QJCWNAYKYKMKLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-N-[(4-phenyloxan-4-yl)methyl]quinoxaline-6-carboxamide
• IUPAC传统名: 2,3-dimethyl-N-[(4-phenyloxan-4-yl)methyl]quinoxaline-6-carboxamide
• 别名: 2,3-dimethyl-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-6-quinoxalinecarboxamide

理论计算性质

JChem

• LogD (pH = 5.5): 2.5696497
• LogD (pH = 7.4): 2.5697258
• Log P: 2.5697267
• 摩尔折射率: 108.3951 cm^3
• 极化性: 43.036144 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.801841
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: 3.09
• LOG S: -4.58
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1