2-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(thiophen-2-ylmethyl)amino]ethan-1-ol

• ChemBase编号: 645783
• 分子式: C16H19NO3S
• 平均质量: 305.39196
• 单一同位素质量: 305.10856447
• SMILES: c12c(OCCO2)ccc(c1)CN(Cc1sccc1)CCO
• Canonical SMILES: OCCN(Cc1cccs1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C16H19NO3S/c18-6-5-17(12-14-2-1-9-21-14)11-13-3-4-15-16(10-13)20-8-7-19-15/h1-4,9-10,18H,5-8,11-12H2
• InChIKey: YYGAGZWRHNOXRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(thiophen-2-ylmethyl)amino]ethan-1-ol
• IUPAC传统名: 2-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(thiophen-2-ylmethyl)amino]ethanol
• 别名: 2-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(2-thienylmethyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.59191
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.14906223
• LogD (pH = 7.4): 1.6205816
• Log P: 2.3750277
• 摩尔折射率: 83.3529 cm^3
• 极化性: 32.394325 Å^3
• 极化表面积: 41.93 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: 1
• Log P: 2.75
• LOG S: -2.76
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 6