3-(5-{[2-(aminomethyl)morpholin-4-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol

• ChemBase编号: 736469
• 分子式: C13H18N2O2S
• 平均质量: 266.35922
• 单一同位素质量: 266.10889883
• SMILES: c1(scc(C#CCO)c1)CN1CC(OCC1)CN
• Canonical SMILES: NCC1OCCN(C1)Cc1scc(c1)C#CCO
• InChI: InChI=1S/C13H18N2O2S/c14-7-12-8-15(3-5-17-12)9-13-6-11(10-18-13)2-1-4-16/h6,10,12,16H,3-5,7-9,14H2
• InChIKey: KIYHADUXHOPGRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[2-(aminomethyl)morpholin-4-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol
• IUPAC传统名: 3-(5-{[2-(aminomethyl)morpholin-4-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol
• 别名: 3-(5-{[2-(aminomethyl)morpholin-4-yl]methyl}-3-thienyl)prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.091504
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9128714
• LogD (pH = 7.4): -1.440053
• Log P: 0.578301
• 摩尔折射率: 70.6329 cm^3
• 极化性: 28.088562 Å^3
• 极化表面积: 58.72 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: 2
• Log P: 0.07
• LOG S: -0.2
• 极化表面积: 58.72 Å^2
• 可自由旋转的化学键: 5