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

• ChemBase编号: 598720
• 分子式: C19H17N3O2S
• 平均质量: 351.42218
• 单一同位素质量: 351.1041478
• SMILES: c1(nnn(c1)C[C@@H]1Oc2c(CC1)cccc2)c1sc(C#CCO)cc1
• Canonical SMILES: OCC#Cc1ccc(s1)c1nnn(c1)C[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C19H17N3O2S/c23-11-3-5-16-9-10-19(25-16)17-13-22(21-20-17)12-15-8-7-14-4-1-2-6-18(14)24-15/h1-2,4,6,9-10,13,15,23H,7-8,11-12H2/t15-/m1/s1
• InChIKey: IZRCJWHZWKMBAO-OAHLLOKOSA-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-1,2,3-triazol-4-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]-1,2,3-triazol-4-yl}thiophen-2-yl)prop-2-yn-1-ol
• 别名: 3-(5-{1-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-1H-1,2,3-triazol-4-yl}-2-thienyl)prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.003302
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8576608
• LogD (pH = 7.4): 3.8576612
• Log P: 3.8576612
• 摩尔折射率: 105.3374 cm^3
• 极化性: 37.675396 Å^3
• 极化表面积: 60.17 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: 3.72
• LOG S: -4.94
• 极化表面积: 60.17 Å^2
• 可自由旋转的化学键: 5