2,2-dimethyl-N-[4-methyl-3-(4-methylbenzamido)phenyl]oxane-4-carboxamide

• ChemBase编号: 832206
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: C(=O)(Nc1cc(NC(=O)C2CC(OCC2)(C)C)ccc1C)c1ccc(cc1)C
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)Nc1ccc(c(c1)NC(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C23H28N2O3/c1-15-5-8-17(9-6-15)21(26)25-20-13-19(10-7-16(20)2)24-22(27)18-11-12-28-23(3,4)14-18/h5-10,13,18H,11-12,14H2,1-4H3,(H,24,27)(H,25,26)
• InChIKey: UDXLFUQHSXFRBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-N-[4-methyl-3-(4-methylbenzamido)phenyl]oxane-4-carboxamide
• IUPAC传统名: 2,2-dimethyl-N-[4-methyl-3-(4-methylbenzamido)phenyl]oxane-4-carboxamide
• 别名: 2,2-dimethyl-N-{4-methyl-3-[(4-methylbenzoyl)amino]phenyl}tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.841715
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.447841
• LogD (pH = 7.4): 4.447841
• Log P: 4.447841
• 摩尔折射率: 114.3446 cm^3
• 极化性: 42.35567 Å^3
• 极化表面积: 67.43 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: 2
• Log P: 2.69
• LOG S: -4.27
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 4