methyl 5-({2-[2-(furan-2-yl)azepan-1-yl]acetamido}methyl)furan-2-carboxylate

• ChemBase编号: 398672
• 分子式: C19H24N2O5
• 平均质量: 360.40426
• 单一同位素质量: 360.16852188
• SMILES: N1(C(c2occc2)CCCCC1)CC(=O)NCc1oc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(o1)CNC(=O)CN1CCCCCC1c1ccco1
• InChI: InChI=1S/C19H24N2O5/c1-24-19(23)17-9-8-14(26-17)12-20-18(22)13-21-10-4-2-3-6-15(21)16-7-5-11-25-16/h5,7-9,11,15H,2-4,6,10,12-13H2,1H3,(H,20,22)
• InChIKey: GTFDDGDBFKNLKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-({2-[2-(furan-2-yl)azepan-1-yl]acetamido}methyl)furan-2-carboxylate
• IUPAC传统名: methyl 5-({2-[2-(furan-2-yl)azepan-1-yl]acetamido}methyl)furan-2-carboxylate
• 别名: methyl 5-[({[2-(2-furyl)-1-azepanyl]acetyl}amino)methyl]-2-furoate

理论计算性质

JChem

• Acid pKa: 12.768247
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.20628011
• LogD (pH = 7.4): 1.7101632
• Log P: 1.9325057
• 摩尔折射率: 95.1146 cm^3
• 极化性: 36.709976 Å^3
• 极化表面积: 84.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.77
• 极化表面积: 84.92 Å^2
• 可自由旋转的化学键: 7