(furan-2-ylmethyl)[(6-methoxypyridin-3-yl)methyl](thiophen-3-ylmethyl)amine

• ChemBase编号: 436673
• 分子式: C17H18N2O2S
• 平均质量: 314.40202
• 单一同位素质量: 314.10889883
• SMILES: c1(cscc1)CN(Cc1occc1)Cc1cnc(cc1)OC
• Canonical SMILES: COc1ccc(cn1)CN(Cc1ccsc1)Cc1ccco1
• InChI: InChI=1S/C17H18N2O2S/c1-20-17-5-4-14(9-18-17)10-19(11-15-6-8-22-13-15)12-16-3-2-7-21-16/h2-9,13H,10-12H2,1H3
• InChIKey: DEUWPVMHLGROMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (furan-2-ylmethyl)[(6-methoxypyridin-3-yl)methyl](thiophen-3-ylmethyl)amine
• IUPAC传统名: (furan-2-ylmethyl)[(6-methoxypyridin-3-yl)methyl](thiophen-3-ylmethyl)amine
• 别名: (2-furylmethyl)[(6-methoxypyridin-3-yl)methyl](3-thienylmethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8008938
• LogD (pH = 7.4): 3.2410092
• Log P: 3.4233913
• 摩尔折射率: 87.9424 cm^3
• 极化性: 33.69586 Å^3
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.56
• LOG S: -3.52
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 7