(oxolan-2-ylmethyl)({[5-(1H-pyrazol-5-yl)furan-2-yl]methyl})(thiophen-3-ylmethyl)amine

• ChemBase编号: 594643
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: c1(c2[nH]ncc2)oc(cc1)CN(Cc1cscc1)CC1OCCC1
• Canonical SMILES: C1COC(C1)CN(Cc1ccsc1)Cc1ccc(o1)c1[nH]ncc1
• InChI: InChI=1S/C18H21N3O2S/c1-2-15(22-8-1)11-21(10-14-6-9-24-13-14)12-16-3-4-18(23-16)17-5-7-19-20-17/h3-7,9,13,15H,1-2,8,10-12H2,(H,19,20)
• InChIKey: RCQJRTLQCBANMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (oxolan-2-ylmethyl)({[5-(1H-pyrazol-5-yl)furan-2-yl]methyl})(thiophen-3-ylmethyl)amine
• IUPAC传统名: (oxolan-2-ylmethyl)({[5-(2H-pyrazol-3-yl)furan-2-yl]methyl})(thiophen-3-ylmethyl)amine
• 别名: 1-[5-(1H-pyrazol-5-yl)-2-furyl]-N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)methanamine

理论计算性质

Provided by Chembridge

• 极化表面积: 54.29 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 3.61
• LOG S: -3.78

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 10.223784
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.25615507
• LogD (pH = 7.4): 2.0155058
• Log P: 2.689805
• 摩尔折射率: 95.5433 cm^3
• 极化性: 37.570026 Å^3
• 极化表面积: 54.29 Å^2