(2H-1,3-benzodioxol-4-ylmethyl)(oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amine

• ChemBase编号: 614584
• 分子式: C18H21NO3S
• 平均质量: 331.42924
• 单一同位素质量: 331.12421454
• SMILES: c1(c2OCOc2ccc1)CN(Cc1cscc1)CC1OCCC1
• Canonical SMILES: C1COC(C1)CN(Cc1cccc2c1OCO2)Cc1cscc1
• InChI: InChI=1S/C18H21NO3S/c1-3-15(18-17(5-1)21-13-22-18)10-19(9-14-6-8-23-12-14)11-16-4-2-7-20-16/h1,3,5-6,8,12,16H,2,4,7,9-11,13H2
• InChIKey: ITHJPDOFXAQDTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2H-1,3-benzodioxol-4-ylmethyl)(oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amine
• IUPAC传统名: (2H-1,3-benzodioxol-4-ylmethyl)(oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amine
• 别名: (1,3-benzodioxol-4-ylmethyl)(tetrahydrofuran-2-ylmethyl)(3-thienylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5976355
• LogD (pH = 7.4): 3.1762402
• Log P: 3.4613802
• 摩尔折射率: 90.3407 cm^3
• 极化性: 35.414192 Å^3
• 极化表面积: 30.93 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: 4
• 质子供体: 0
• Log P: 3.59
• LOG S: -3.67
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 6