1-{4-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 509654
• 分子式: C19H22N2O2S
• 平均质量: 342.45518
• 单一同位素质量: 342.14019895
• SMILES: c1(C(=O)N2CCN(c3c(C)cccc3)CCC2)cc(sc1)C(=O)C
• Canonical SMILES: O=C(c1csc(c1)C(=O)C)N1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C19H22N2O2S/c1-14-6-3-4-7-17(14)20-8-5-9-21(11-10-20)19(23)16-12-18(15(2)22)24-13-16/h3-4,6-7,12-13H,5,8-11H2,1-2H3
• InChIKey: CEFVTADNPYVWRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]thiophen-2-yl}ethan-1-one
• IUPAC传统名: 1-{4-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]thiophen-2-yl}ethanone
• 别名: 1-(4-{[4-(2-methylphenyl)-1,4-diazepan-1-yl]carbonyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.763518
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9266934
• LogD (pH = 7.4): 3.0515394
• Log P: 3.053388
• 摩尔折射率: 98.6777 cm^3
• 极化性: 36.558735 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.66
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3