2-(dimethylamino)-N-{[4-(dimethylamino)oxan-4-yl]methyl}-2-(3-methylphenyl)acetamide

• ChemBase编号: 837536
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: c1(C(C(=O)NCC2(N(C)C)CCOCC2)N(C)C)cc(ccc1)C
• Canonical SMILES: CN(C(c1cccc(c1)C)C(=O)NCC1(CCOCC1)N(C)C)C
• InChI: InChI=1S/C19H31N3O2/c1-15-7-6-8-16(13-15)17(21(2)3)18(23)20-14-19(22(4)5)9-11-24-12-10-19/h6-8,13,17H,9-12,14H2,1-5H3,(H,20,23)
• InChIKey: VOBNLGORKCDHRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-{[4-(dimethylamino)oxan-4-yl]methyl}-2-(3-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-{[4-(dimethylamino)oxan-4-yl]methyl}-2-(3-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-N-{[4-(dimethylamino)tetrahydro-2H-pyran-4-yl]methyl}-2-(3-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.697205
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.6689343
• LogD (pH = 7.4): -0.55337757
• Log P: 1.4383364
• 摩尔折射率: 98.5749 cm^3
• 极化性: 38.415146 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