N-(5-tert-butyl-2-methoxyphenyl)-2-(hydroxymethyl)azepane-1-carboxamide

• ChemBase编号: 713581
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: C(=O)(N1C(CO)CCCCC1)Nc1cc(C(C)(C)C)ccc1OC
• Canonical SMILES: OCC1CCCCCN1C(=O)Nc1cc(ccc1OC)C(C)(C)C
• InChI: InChI=1S/C19H30N2O3/c1-19(2,3)14-9-10-17(24-4)16(12-14)20-18(23)21-11-7-5-6-8-15(21)13-22/h9-10,12,15,22H,5-8,11,13H2,1-4H3,(H,20,23)
• InChIKey: GGGMJVPISTYKDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-tert-butyl-2-methoxyphenyl)-2-(hydroxymethyl)azepane-1-carboxamide
• IUPAC传统名: N-(5-tert-butyl-2-methoxyphenyl)-2-(hydroxymethyl)azepane-1-carboxamide
• 别名: N-(5-tert-butyl-2-methoxyphenyl)-2-(hydroxymethyl)azepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.843526
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3767474
• LogD (pH = 7.4): 3.3767328
• Log P: 3.3767476
• 摩尔折射率: 97.2257 cm^3
• 极化性: 37.08844 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.02
• LOG S: -4.22
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4