2-(4-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}morpholin-3-yl)-1-(4-methyl-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 710706
• 分子式: C20H29N3O3S
• 平均质量: 391.52756
• 单一同位素质量: 391.1929628
• SMILES: C(=O)(CC1N(Cc2scc(C#CCO)c2)CCOC1)N1CCN(CCC1)C
• Canonical SMILES: OCC#Cc1csc(c1)CN1CCOCC1CC(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C20H29N3O3S/c1-21-5-3-6-22(8-7-21)20(25)13-18-15-26-11-9-23(18)14-19-12-17(16-27-19)4-2-10-24/h12,16,18,24H,3,5-11,13-15H2,1H3
• InChIKey: CJNGSMUTKUOTKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}morpholin-3-yl)-1-(4-methyl-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 2-(4-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}morpholin-3-yl)-1-(4-methyl-1,4-diazepan-1-yl)ethanone
• 别名: 3-[5-({3-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-4-morpholinyl}methyl)-3-thienyl]-2-propyn-1-ol

理论计算性质

JChem

• Acid pKa: 14.091495
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2762764
• LogD (pH = 7.4): -0.22752865
• Log P: 0.6377697
• 摩尔折射率: 105.9982 cm^3
• 极化性: 41.468895 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.74
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 6