N-(furan-2-ylmethyl)-2-(4-methyl-1,4-diazepane-1-carbonyl)morpholine-4-carboxamide

• ChemBase编号: 485902
• 分子式: C17H26N4O4
• 平均质量: 350.41274
• 单一同位素质量: 350.19540533
• SMILES: C1(C(=O)N2CCN(CCC2)C)CN(C(=O)NCc2occc2)CCO1
• Canonical SMILES: CN1CCCN(CC1)C(=O)C1OCCN(C1)C(=O)NCc1ccco1
• InChI: InChI=1S/C17H26N4O4/c1-19-5-3-6-20(8-7-19)16(22)15-13-21(9-11-25-15)17(23)18-12-14-4-2-10-24-14/h2,4,10,15H,3,5-9,11-13H2,1H3,(H,18,23)
• InChIKey: CMHRMUPOEFVQKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-2-(4-methyl-1,4-diazepane-1-carbonyl)morpholine-4-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-2-(4-methyl-1,4-diazepane-1-carbonyl)morpholine-4-carboxamide
• 别名: N-(2-furylmethyl)-2-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-4-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.508289
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1723917
• LogD (pH = 7.4): -1.4401386
• Log P: -0.88915795
• 摩尔折射率: 92.2717 cm^3
• 极化性: 35.517937 Å^3
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.13
• LOG S: -2.95
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 3