1-{3-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]phenyl}ethan-1-one

• ChemBase编号: 373778
• 分子式: C19H22N2O2S
• 平均质量: 342.45518
• 单一同位素质量: 342.14019895
• SMILES: C(=O)(N1CCN(Cc2sccc2)CCC1)c1cc(C(=O)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)C(=O)C)N1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C19H22N2O2S/c1-15(22)16-5-2-6-17(13-16)19(23)21-9-4-8-20(10-11-21)14-18-7-3-12-24-18/h2-3,5-7,12-13H,4,8-11,14H2,1H3
• InChIKey: IHYPUKZAJIXIBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]phenyl}ethan-1-one
• IUPAC传统名: 1-{3-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]phenyl}ethanone
• 别名: 1-(3-{[4-(2-thienylmethyl)-1,4-diazepan-1-yl]carbonyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 15.883364
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.790828
• LogD (pH = 7.4): 2.2047355
• Log P: 2.3733196
• 摩尔折射率: 97.7506 cm^3
• 极化性: 36.98511 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: 3
• 质子供体: 0
• Log P: 1.61
• LOG S: -3.07
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4