2-(dimethylamino)-2-(2-methylphenyl)-N-[(4-phenyloxan-4-yl)methyl]acetamide

• ChemBase编号: 489512
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: C(=O)(C(c1c(C)cccc1)N(C)C)NCC1(c2ccccc2)CCOCC1
• Canonical SMILES: Cc1ccccc1C(C(=O)NCC1(CCOCC1)c1ccccc1)N(C)C
• InChI: InChI=1S/C23H30N2O2/c1-18-9-7-8-12-20(18)21(25(2)3)22(26)24-17-23(13-15-27-16-14-23)19-10-5-4-6-11-19/h4-12,21H,13-17H2,1-3H3,(H,24,26)
• InChIKey: DNEOETBZYDBPEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(2-methylphenyl)-N-[(4-phenyloxan-4-yl)methyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(2-methylphenyl)-N-[(4-phenyloxan-4-yl)methyl]acetamide
• 别名: 2-(dimethylamino)-2-(2-methylphenyl)-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.651385
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5690495
• LogD (pH = 7.4): 3.1650496
• Log P: 3.4683287
• 摩尔折射率: 109.9773 cm^3
• 极化性: 42.815857 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.64
• LOG S: -4.98
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6