methyl[(5-methylfuran-2-yl)methyl]{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine

• ChemBase编号: 761571
• 分子式: C17H24N2OS
• 平均质量: 304.45026
• 单一同位素质量: 304.1609344
• SMILES: c1(cc(sc1)CN(Cc1oc(cc1)C)C)CN1CCCC1
• Canonical SMILES: CN(Cc1ccc(o1)C)Cc1scc(c1)CN1CCCC1
• InChI: InChI=1S/C17H24N2OS/c1-14-5-6-16(20-14)11-18(2)12-17-9-15(13-21-17)10-19-7-3-4-8-19/h5-6,9,13H,3-4,7-8,10-12H2,1-2H3
• InChIKey: KYLXXPSGJZEXMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(5-methylfuran-2-yl)methyl]{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• IUPAC传统名: methyl[(5-methylfuran-2-yl)methyl]{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• 别名: N-methyl-1-(5-methyl-2-furyl)-N-{[4-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.8720558
• LogD (pH = 7.4): 1.395487
• Log P: 3.1589992
• 摩尔折射率: 89.7275 cm^3
• 极化性: 34.250465 Å^3
• 极化表面积: 19.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.12
• LOG S: -3.08
• 极化表面积: 19.62 Å^2
• 可自由旋转的化学键: 6