N-{2-[4-(furan-2-ylmethyl)morpholin-2-yl]ethyl}-3-methylthiophene-2-carboxamide

• ChemBase编号: 722129
• 分子式: C17H22N2O3S
• 平均质量: 334.43318
• 单一同位素质量: 334.13511357
• SMILES: c1(C(=O)NCCC2OCCN(Cc3occc3)C2)c(ccs1)C
• Canonical SMILES: O=C(c1sccc1C)NCCC1OCCN(C1)Cc1ccco1
• InChI: InChI=1S/C17H22N2O3S/c1-13-5-10-23-16(13)17(20)18-6-4-15-12-19(7-9-22-15)11-14-3-2-8-21-14/h2-3,5,8,10,15H,4,6-7,9,11-12H2,1H3,(H,18,20)
• InChIKey: FBXMMZUPGRFPDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(furan-2-ylmethyl)morpholin-2-yl]ethyl}-3-methylthiophene-2-carboxamide
• IUPAC传统名: N-{2-[4-(furan-2-ylmethyl)morpholin-2-yl]ethyl}-3-methylthiophene-2-carboxamide
• 别名: N-{2-[4-(2-furylmethyl)morpholin-2-yl]ethyl}-3-methylthiophene-2-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.798797
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0828457
• LogD (pH = 7.4): 2.1197174
• Log P: 2.1784556
• 摩尔折射率: 90.5969 cm^3
• 极化性: 34.45805 Å^3
• 极化表面积: 54.71 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.09
• 极化表面积: 54.71 Å^2