1-{5-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 446863
• 分子式: C19H22N2O2S
• 平均质量: 342.45518
• 单一同位素质量: 342.14019895
• SMILES: c1(sc(cc1)C(=O)C)C(=O)N1CCN(c2c(C)cccc2)CCC1
• Canonical SMILES: O=C(c1ccc(s1)C(=O)C)N1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C19H22N2O2S/c1-14-6-3-4-7-16(14)20-10-5-11-21(13-12-20)19(23)18-9-8-17(24-18)15(2)22/h3-4,6-9H,5,10-13H2,1-2H3
• InChIKey: MLMVUPNAUKMBET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.686585
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0591424
• LogD (pH = 7.4): 3.183979
• Log P: 3.1858275
• 摩尔折射率: 98.4618 cm^3
• 极化性: 36.564342 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: 2.5
• LOG S: -3.83
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3