3-(5-{1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1H-imidazol-2-yl}thiophen-2-yl)prop-2-yn-1-ol

• ChemBase编号: 374314
• 分子式: C21H20N2O3S
• 平均质量: 380.4601
• 单一同位素质量: 380.11946351
• SMILES: n1(c(c2sc(C#CCO)cc2)ncc1)C(c1cc2c(OCCCO2)cc1)C
• Canonical SMILES: OCC#Cc1ccc(s1)c1nccn1C(c1ccc2c(c1)OCCCO2)C
• InChI: InChI=1S/C21H20N2O3S/c1-15(16-5-7-18-19(14-16)26-13-3-12-25-18)23-10-9-22-21(23)20-8-6-17(27-20)4-2-11-24/h5-10,14-15,24H,3,11-13H2,1H3
• InChIKey: YJMANMGZNUZTLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1H-imidazol-2-yl}thiophen-2-yl)prop-2-yn-1-ol
• IUPAC传统名: 3-(5-{1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]imidazol-2-yl}thiophen-2-yl)prop-2-yn-1-ol
• 别名: 3-(5-{1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1H-imidazol-2-yl}-2-thienyl)prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.004251
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1861887
• LogD (pH = 7.4): 3.4289591
• Log P: 3.4334443
• 摩尔折射率: 112.9871 cm^3
• 极化性: 40.465405 Å^3
• 极化表面积: 56.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.39
• LOG S: -4.87
• 极化表面积: 56.51 Å^2
• 可自由旋转的化学键: 5