1-[4-({[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl](methyl)amino}methyl)thiophen-2-yl]ethan-1-one

• ChemBase编号: 666320
• 分子式: C18H21NO3S
• 平均质量: 331.42924
• 单一同位素质量: 331.12421454
• SMILES: c1(scc(c1)CN(C(c1cc2c(OCCO2)cc1)C)C)C(=O)C
• Canonical SMILES: CN(C(c1ccc2c(c1)OCCO2)C)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C18H21NO3S/c1-12(15-4-5-16-17(9-15)22-7-6-21-16)19(3)10-14-8-18(13(2)20)23-11-14/h4-5,8-9,11-12H,6-7,10H2,1-3H3
• InChIKey: HSZRRPMEHJBHLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl](methyl)amino}methyl)thiophen-2-yl]ethan-1-one
• IUPAC传统名: 1-[4-({[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl](methyl)amino}methyl)thiophen-2-yl]ethanone
• 别名: 1-(4-{[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl](methyl)amino]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.913752
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4722191
• LogD (pH = 7.4): 2.875839
• Log P: 3.0393522
• 摩尔折射率: 91.8822 cm^3
• 极化性: 35.520622 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.9
• LOG S: -3.08
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5