(furan-2-ylmethyl)[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl](thiophen-3-ylmethyl)amine

• ChemBase编号: 573436
• 分子式: C19H19NO4S
• 平均质量: 357.42346
• 单一同位素质量: 357.10347909
• SMILES: c1(c(cc2c(c1)OCO2)OC)CN(Cc1cscc1)Cc1occc1
• Canonical SMILES: COc1cc2OCOc2cc1CN(Cc1ccsc1)Cc1ccco1
• InChI: InChI=1S/C19H19NO4S/c1-21-17-8-19-18(23-13-24-19)7-15(17)10-20(9-14-4-6-25-12-14)11-16-3-2-5-22-16/h2-8,12H,9-11,13H2,1H3
• InChIKey: GGDPJLOMGIKKAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (furan-2-ylmethyl)[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl](thiophen-3-ylmethyl)amine
• IUPAC传统名: (furan-2-ylmethyl)[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl](thiophen-3-ylmethyl)amine
• 别名: (2-furylmethyl)[(6-methoxy-1,3-benzodioxol-5-yl)methyl](3-thienylmethyl)amine

理论计算性质

Provided by Chembridge

• LOG S: -4.04
• 极化表面积: 44.07 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: 3.79

JChem

• 摩尔折射率: 95.5527 cm^3
• 极化性: 37.071453 Å^3
• 极化表面积: 44.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3924332
• LogD (pH = 7.4): 3.5809474
• Log P: 3.6698396