1-[2-(furan-2-yl)azepan-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one

• ChemBase编号: 447718
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: N1(C(=O)CN(Cc2ccncc2)C)C(c2occc2)CCCCC1
• Canonical SMILES: CN(CC(=O)N1CCCCCC1c1ccco1)Cc1ccncc1
• InChI: InChI=1S/C19H25N3O2/c1-21(14-16-8-10-20-11-9-16)15-19(23)22-12-4-2-3-6-17(22)18-7-5-13-24-18/h5,7-11,13,17H,2-4,6,12,14-15H2,1H3
• InChIKey: LGIUAANQRYEBNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(furan-2-yl)azepan-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-[2-(furan-2-yl)azepan-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
• 别名: 2-[2-(2-furyl)-1-azepanyl]-N-methyl-2-oxo-N-(4-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.58420026
• LogD (pH = 7.4): 1.8460354
• Log P: 1.9547846
• 摩尔折射率: 93.5607 cm^3
• 极化性: 36.301624 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 2.66
• LOG S: -2.56
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5