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

• ChemBase编号: 839431
• 分子式: C17H19NO3S
• 平均质量: 317.40266
• 单一同位素质量: 317.10856447
• SMILES: c1(scc(c1)CN(CC1Oc2c(OC1)cccc2)C)C(=O)C
• Canonical SMILES: CN(Cc1csc(c1)C(=O)C)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C17H19NO3S/c1-12(19)17-7-13(11-22-17)8-18(2)9-14-10-20-15-5-3-4-6-16(15)21-14/h3-7,11,14H,8-10H2,1-2H3
• InChIKey: VXVQSIABIZYFEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.91377
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5172968
• LogD (pH = 7.4): 2.677539
• Log P: 2.7597919
• 摩尔折射率: 86.61 cm^3
• 极化性: 33.68677 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: 2.63
• LOG S: -2.75
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5