1-{5-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane-1-carbonyl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 416208
• 分子式: C21H24N2O2S
• 平均质量: 368.49246
• 单一同位素质量: 368.15584902
• SMILES: c1(sc(cc1)C(=O)C)C(=O)N1CCN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: O=C(c1ccc(s1)C(=O)C)N1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H24N2O2S/c1-15(24)19-7-8-20(26-19)21(25)23-10-4-9-22(11-12-23)18-13-16-5-2-3-6-17(16)14-18/h2-3,5-8,18H,4,9-14H2,1H3
• InChIKey: VTXNFKPZECJAMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane-1-carbonyl]thiophen-2-yl}ethan-1-one
• IUPAC传统名: 1-{5-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane-1-carbonyl]thiophen-2-yl}ethanone
• 别名: 1-(5-{[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]carbonyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.686589
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1871712
• LogD (pH = 7.4): 2.6796553
• Log P: 2.8940759
• 摩尔折射率: 105.2695 cm^3
• 极化性: 39.821335 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: 3
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.4
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3