N-[3-(dimethylamino)propyl]-4-(3-hydroxy-3-methylbutyl)-N-methylbenzamide

• ChemBase编号: 669559
• 分子式: C18H30N2O2
• 平均质量: 306.443
• 单一同位素质量: 306.23072821
• SMILES: C(=O)(c1ccc(cc1)CCC(O)(C)C)N(CCCN(C)C)C
• Canonical SMILES: CN(CCCN(C(=O)c1ccc(cc1)CCC(O)(C)C)C)C
• InChI: InChI=1S/C18H30N2O2/c1-18(2,22)12-11-15-7-9-16(10-8-15)17(21)20(5)14-6-13-19(3)4/h7-10,22H,6,11-14H2,1-5H3
• InChIKey: MMVLOVMNPYBJSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)propyl]-4-(3-hydroxy-3-methylbutyl)-N-methylbenzamide
• IUPAC传统名: N-[3-(dimethylamino)propyl]-4-(3-hydroxy-3-methylbutyl)-N-methylbenzamide
• 别名: N-[3-(dimethylamino)propyl]-4-(3-hydroxy-3-methylbutyl)-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3108486
• LogD (pH = 7.4): 0.120592855
• Log P: 2.0128744
• 摩尔折射率: 93.0432 cm^3
• 极化性: 35.487103 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 1.16
• LOG S: -2.43
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 8