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

• ChemBase编号: 454381
• 分子式: C19H22N2O2S
• 平均质量: 342.45518
• 单一同位素质量: 342.14019895
• SMILES: c1(scc(C#CCO)c1)CN(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: OCC#Cc1csc(c1)CN(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C19H22N2O2S/c22-9-3-5-16-11-19(24-15-16)14-21(13-18-7-4-10-23-18)12-17-6-1-2-8-20-17/h1-2,6,8,11,15,18,22H,4,7,9-10,12-14H2
• InChIKey: TYRKWRJEKFVJOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.091495
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1150707
• LogD (pH = 7.4): 2.418332
• Log P: 2.5408797
• 摩尔折射率: 94.1266 cm^3
• 极化性: 37.085197 Å^3
• 极化表面积: 45.59 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: 4
• 质子供体: 1
• Log P: 1.34
• LOG S: -0.53
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 8