N-[2-(dimethylamino)-3-methylbutyl]-3-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase编号: 717177
• 分子式: C19H32N2O2
• 平均质量: 320.46958
• 单一同位素质量: 320.24637827
• SMILES: C(=O)(NCC(N(C)C)C(C)C)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: CC(C(N(C)C)CNC(=O)c1cccc(c1)CCC(O)(C)C)C
• InChI: InChI=1S/C19H32N2O2/c1-14(2)17(21(5)6)13-20-18(22)16-9-7-8-15(12-16)10-11-19(3,4)23/h7-9,12,14,17,23H,10-11,13H2,1-6H3,(H,20,22)
• InChIKey: XOTTVWFRPZZAJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-3-methylbutyl]-3-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC传统名: N-[2-(dimethylamino)-3-methylbutyl]-3-(3-hydroxy-3-methylbutyl)benzamide
• 别名: N-[2-(dimethylamino)-3-methylbutyl]-3-(3-hydroxy-3-methylbutyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.874209
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.27614856
• LogD (pH = 7.4): 1.180717
• Log P: 3.0333087
• 摩尔折射率: 96.6955 cm^3
• 极化性: 37.33104 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.51
• LOG S: -3.68
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 8