3-(5-{[(oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amino]methyl}thiophen-3-yl)prop-2-yn-1-ol

• ChemBase编号: 401633
• 分子式: C18H21NO2S2
• 平均质量: 347.49484
• 单一同位素质量: 347.10137092
• SMILES: c1(scc(C#CCO)c1)CN(Cc1cscc1)CC1OCCC1
• Canonical SMILES: OCC#Cc1csc(c1)CN(Cc1cscc1)CC1CCCO1
• InChI: InChI=1S/C18H21NO2S2/c20-6-1-3-15-9-18(23-14-15)12-19(10-16-5-8-22-13-16)11-17-4-2-7-21-17/h5,8-9,13-14,17,20H,2,4,6-7,10-12H2
• InChIKey: YKTVVEVZBWKZMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[(oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amino]methyl}thiophen-3-yl)prop-2-yn-1-ol
• IUPAC传统名: 3-(5-{[(oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amino]methyl}thiophen-3-yl)prop-2-yn-1-ol
• 别名: 3-(5-{[(tetrahydrofuran-2-ylmethyl)(3-thienylmethyl)amino]methyl}-3-thienyl)prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.091495
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.95496696
• LogD (pH = 7.4): 2.722782
• Log P: 3.4575224
• 摩尔折射率: 93.9115 cm^3
• 极化性: 36.643238 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.48
• LOG S: -2.85
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 8