N-[3-(azepan-1-yl)propyl]-3-(3-hydroxy-3-methylbutyl)-N-methylbenzamide

• ChemBase编号: 710879
• 分子式: C22H36N2O2
• 平均质量: 360.53344
• 单一同位素质量: 360.2776784
• SMILES: C(=O)(c1cc(CCC(O)(C)C)ccc1)N(CCCN1CCCCCC1)C
• Canonical SMILES: CN(C(=O)c1cccc(c1)CCC(O)(C)C)CCCN1CCCCCC1
• InChI: InChI=1S/C22H36N2O2/c1-22(2,26)13-12-19-10-8-11-20(18-19)21(25)23(3)14-9-17-24-15-6-4-5-7-16-24/h8,10-11,18,26H,4-7,9,12-17H2,1-3H3
• InChIKey: GXQCBLWQYMWZCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(azepan-1-yl)propyl]-3-(3-hydroxy-3-methylbutyl)-N-methylbenzamide
• IUPAC传统名: N-[3-(azepan-1-yl)propyl]-3-(3-hydroxy-3-methylbutyl)-N-methylbenzamide
• 别名: N-[3-(1-azepanyl)propyl]-3-(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): -0.10315453
• LogD (pH = 7.4): 1.0915906
• Log P: 3.307809
• 摩尔折射率: 109.7862 cm^3
• 极化性: 42.129837 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: 2.99
• LOG S: -4.38
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 8