4-(dimethylamino)-N-[4-(furan-2-yl)phenyl]azepane-1-carboxamide

• ChemBase编号: 487809
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: C(=O)(N1CCC(N(C)C)CCC1)Nc1ccc(c2occc2)cc1
• Canonical SMILES: CN(C1CCCN(CC1)C(=O)Nc1ccc(cc1)c1ccco1)C
• InChI: InChI=1S/C19H25N3O2/c1-21(2)17-5-3-12-22(13-11-17)19(23)20-16-9-7-15(8-10-16)18-6-4-14-24-18/h4,6-10,14,17H,3,5,11-13H2,1-2H3,(H,20,23)
• InChIKey: QMQQRHZMCOFKAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(dimethylamino)-N-[4-(furan-2-yl)phenyl]azepane-1-carboxamide
• IUPAC传统名: 4-(dimethylamino)-N-[4-(furan-2-yl)phenyl]azepane-1-carboxamide
• 别名: 4-(dimethylamino)-N-[4-(2-furyl)phenyl]azepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.051137
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.8603634
• LogD (pH = 7.4): 0.2115591
• Log P: 2.5764036
• 摩尔折射率: 97.0139 cm^3
• 极化性: 37.858295 Å^3
• 极化表面积: 48.72 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: 3
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.05
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 3