2-(4-{[4-(furan-2-yl)phenyl]methyl}-6-hydroxy-1,4-diazepan-1-yl)acetamide

• ChemBase编号: 624077
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: N1(CC(=O)N)CC(CN(Cc2ccc(c3occc3)cc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)CC(=O)N)Cc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C18H23N3O3/c19-18(23)13-21-8-7-20(11-16(22)12-21)10-14-3-5-15(6-4-14)17-2-1-9-24-17/h1-6,9,16,22H,7-8,10-13H2,(H2,19,23)
• InChIKey: OGBVGUUCGNBOEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-(furan-2-yl)phenyl]methyl}-6-hydroxy-1,4-diazepan-1-yl)acetamide
• IUPAC传统名: 2-(4-{[4-(furan-2-yl)phenyl]methyl}-6-hydroxy-1,4-diazepan-1-yl)acetamide
• 别名: 2-{4-[4-(2-furyl)benzyl]-6-hydroxy-1,4-diazepan-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 14.5004425
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1483176
• LogD (pH = 7.4): -0.36932302
• Log P: 0.5099399
• 摩尔折射率: 92.0472 cm^3
• 极化性: 37.024826 Å^3
• 极化表面积: 82.94 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: 5
• 质子供体: 2
• Log P: 0.97
• LOG S: -2.43
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 5