3-(5-{1-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-1H-imidazol-2-yl}thiophen-2-yl)prop-2-yn-1-ol

• ChemBase编号: 460910
• 分子式: C20H18N2O2S
• 平均质量: 350.43412
• 单一同位素质量: 350.10889883
• SMILES: c1(n(ccn1)C[C@@H]1Oc2c(CC1)cccc2)c1sc(C#CCO)cc1
• Canonical SMILES: OCC#Cc1ccc(s1)c1nccn1C[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C20H18N2O2S/c23-13-3-5-17-9-10-19(25-17)20-21-11-12-22(20)14-16-8-7-15-4-1-2-6-18(15)24-16/h1-2,4,6,9-12,16,23H,7-8,13-14H2/t16-/m1/s1
• InChIKey: XHTFZKQSMZGJQS-MRXNPFEDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.004295
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6432247
• LogD (pH = 7.4): 3.9026458
• Log P: 3.9075778
• 摩尔折射率: 106.2659 cm^3
• 极化性: 37.867725 Å^3
• 极化表面积: 47.28 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: 3
• 质子供体: 1
• Log P: 3.63
• LOG S: -4.86
• 极化表面积: 47.28 Å^2
• 可自由旋转的化学键: 5