N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-6-methyl-4-oxo-4H-pyran-2-carboxamide

• ChemBase编号: 546465
• 分子式: C19H21NO3
• 平均质量: 311.37494
• 单一同位素质量: 311.15214354
• SMILES: C1(C(C1)(C)C)(CNC(=O)c1cc(=O)cc(o1)C)c1ccccc1
• Canonical SMILES: O=c1cc(C)oc(c1)C(=O)NCC1(CC1(C)C)c1ccccc1
• InChI: InChI=1S/C19H21NO3/c1-13-9-15(21)10-16(23-13)17(22)20-12-19(11-18(19,2)3)14-7-5-4-6-8-14/h4-10H,11-12H2,1-3H3,(H,20,22)
• InChIKey: MQEHEXAUYBMHAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-6-methyl-4-oxo-4H-pyran-2-carboxamide
• IUPAC传统名: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-6-methyl-4-oxopyran-2-carboxamide
• 别名: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-6-methyl-4-oxo-4H-pyran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.969954
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7170603
• LogD (pH = 7.4): 2.7170606
• Log P: 2.7170606
• 摩尔折射率: 91.2376 cm^3
• 极化性: 34.298515 Å^3
• 极化表面积: 55.4 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: 3
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.65
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 4