N-(5-tert-butyl-2-methoxyphenyl)-4-(2-methoxyacetyl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 424985
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: C(=O)(N1CCN(C(=O)COC)CCC1)Nc1cc(C(C)(C)C)ccc1OC
• Canonical SMILES: COCC(=O)N1CCCN(CC1)C(=O)Nc1cc(ccc1OC)C(C)(C)C
• InChI: InChI=1S/C20H31N3O4/c1-20(2,3)15-7-8-17(27-5)16(13-15)21-19(25)23-10-6-9-22(11-12-23)18(24)14-26-4/h7-8,13H,6,9-12,14H2,1-5H3,(H,21,25)
• InChIKey: PEZIYDYMMYOJGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-tert-butyl-2-methoxyphenyl)-4-(2-methoxyacetyl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-(5-tert-butyl-2-methoxyphenyl)-4-(2-methoxyacetyl)-1,4-diazepane-1-carboxamide
• 别名: N-(5-tert-butyl-2-methoxyphenyl)-4-(methoxyacetyl)-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.864025
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6719997
• LogD (pH = 7.4): 1.6719857
• Log P: 1.6719999
• 摩尔折射率: 106.1603 cm^3
• 极化性: 40.232594 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.68
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5