4-(2-methoxyacetyl)-N-[2-(5-methylfuran-2-yl)phenyl]-1,4-diazepane-1-carboxamide

• ChemBase编号: 631634
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: C(=O)(N1CCN(C(=O)COC)CCC1)Nc1c(c2oc(cc2)C)cccc1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)C(=O)Nc1ccccc1c1ccc(o1)C
• InChI: InChI=1S/C20H25N3O4/c1-15-8-9-18(27-15)16-6-3-4-7-17(16)21-20(25)23-11-5-10-22(12-13-23)19(24)14-26-2/h3-4,6-9H,5,10-14H2,1-2H3,(H,21,25)
• InChIKey: JAFAJXPHYZVUFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyacetyl)-N-[2-(5-methylfuran-2-yl)phenyl]-1,4-diazepane-1-carboxamide
• IUPAC传统名: 4-(2-methoxyacetyl)-N-[2-(5-methylfuran-2-yl)phenyl]-1,4-diazepane-1-carboxamide
• 别名: 4-(methoxyacetyl)-N-[2-(5-methyl-2-furyl)phenyl]-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.338498
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1916481
• LogD (pH = 7.4): 1.1916435
• Log P: 1.1916482
• 摩尔折射率: 103.708 cm^3
• 极化性: 39.9908 Å^3
• 极化表面积: 75.02 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: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.58
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4