2-(2-methoxyphenyl)-1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 780603
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: C(=O)(N1CCN(c2c(cncc2)C)CCC1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CC(=O)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C20H25N3O2/c1-16-15-21-9-8-18(16)22-10-5-11-23(13-12-22)20(24)14-17-6-3-4-7-19(17)25-2/h3-4,6-9,15H,5,10-14H2,1-2H3
• InChIKey: OAMBFQDQGLGQAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyphenyl)-1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-methoxyphenyl)-1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethanone
• 别名: 1-[(2-methoxyphenyl)acetyl]-4-(3-methyl-4-pyridinyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2032151
• LogD (pH = 7.4): 1.2634134
• Log P: 2.187681
• 摩尔折射率: 99.7427 cm^3
• 极化性: 37.8093 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.48
• LOG S: -3.79
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4