2-(dimethylamino)-N-{[4-(dimethylamino)oxan-4-yl]methyl}-2-(2-methylphenyl)acetamide

• ChemBase编号: 330681
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: C(=O)(C(c1c(C)cccc1)N(C)C)NCC1(N(C)C)CCOCC1
• Canonical SMILES: CN(C(c1ccccc1C)C(=O)NCC1(CCOCC1)N(C)C)C
• InChI: InChI=1S/C19H31N3O2/c1-15-8-6-7-9-16(15)17(21(2)3)18(23)20-14-19(22(4)5)10-12-24-13-11-19/h6-9,17H,10-14H2,1-5H3,(H,20,23)
• InChIKey: CDYMQOJFODCYTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-{[4-(dimethylamino)oxan-4-yl]methyl}-2-(2-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-{[4-(dimethylamino)oxan-4-yl]methyl}-2-(2-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-N-{[4-(dimethylamino)tetrahydro-2H-pyran-4-yl]methyl}-2-(2-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.699478
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.7115963
• LogD (pH = 7.4): -0.5750546
• Log P: 1.4383364
• 摩尔折射率: 98.5749 cm^3
• 极化性: 38.415447 Å^3
• 极化表面积: 44.81 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: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.13
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6