(1S,2R)-N1-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-N2-methylcyclohexane-1,2-dicarboxamide

• ChemBase编号: 855422
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: c12c(c(cc(=O)o1)C)cc(NC(=O)[C@@H]1[C@H](C(=O)NC)CCCC1)c(c2)C
• Canonical SMILES: CNC(=O)[C@@H]1CCCC[C@@H]1C(=O)Nc1cc2c(C)cc(=O)oc2cc1C
• InChI: InChI=1S/C20H24N2O4/c1-11-9-18(23)26-17-8-12(2)16(10-15(11)17)22-20(25)14-7-5-4-6-13(14)19(24)21-3/h8-10,13-14H,4-7H2,1-3H3,(H,21,24)(H,22,25)/t13-,14+/m1/s1
• InChIKey: YQVDWZNVRDJKJF-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R)-N1-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-N2-methylcyclohexane-1,2-dicarboxamide
• IUPAC传统名: (1S,2R)-N1-(4,7-dimethyl-2-oxochromen-6-yl)-N2-methylcyclohexane-1,2-dicarboxamide
• 别名: (1S*,2R*)-N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-N'-methylcyclohexane-1,2-dicarboxamide

理论计算性质

JChem

• Acid pKa: 14.269854
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5868661
• LogD (pH = 7.4): 2.5868661
• Log P: 2.5868661
• 摩尔折射率: 99.8958 cm^3
• 极化性: 37.57035 Å^3
• 极化表面积: 84.5 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: 4
• 质子供体: 2
• Log P: 2.27
• LOG S: -3.74
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 3