2-(5-acetylthiophen-3-yl)-1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 477499
• 分子式: C20H24N2O2S
• 平均质量: 356.48176
• 单一同位素质量: 356.15584902
• SMILES: c1(scc(c1)CC(=O)N1CCN(c2c(C)cccc2)CCC1)C(=O)C
• Canonical SMILES: O=C(N1CCCN(CC1)c1ccccc1C)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C20H24N2O2S/c1-15-6-3-4-7-18(15)21-8-5-9-22(11-10-21)20(24)13-17-12-19(16(2)23)25-14-17/h3-4,6-7,12,14H,5,8-11,13H2,1-2H3
• InChIKey: HHNXBEIPASUXKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]ethanone
• 别名: 1-(4-{2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.921623
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9066248
• LogD (pH = 7.4): 3.0317008
• Log P: 3.0335534
• 摩尔折射率: 102.7291 cm^3
• 极化性: 38.59893 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.59
• LOG S: -4.01
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4