2-[(2,3-dihydro-1-benzofuran-5-ylmethyl)(thiophen-3-ylmethyl)amino]butan-1-ol

• ChemBase编号: 422801
• 分子式: C18H23NO2S
• 平均质量: 317.44572
• 单一同位素质量: 317.14494998
• SMILES: N(Cc1cscc1)(Cc1cc2c(OCC2)cc1)C(CO)CC
• Canonical SMILES: CCC(N(Cc1cscc1)Cc1ccc2c(c1)CCO2)CO
• InChI: InChI=1S/C18H23NO2S/c1-2-17(12-20)19(11-15-6-8-22-13-15)10-14-3-4-18-16(9-14)5-7-21-18/h3-4,6,8-9,13,17,20H,2,5,7,10-12H2,1H3
• InChIKey: RJQZOOYRCKKKLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,3-dihydro-1-benzofuran-5-ylmethyl)(thiophen-3-ylmethyl)amino]butan-1-ol
• IUPAC传统名: 2-[(2,3-dihydro-1-benzofuran-5-ylmethyl)(thiophen-3-ylmethyl)amino]butan-1-ol
• 别名: 2-[(2,3-dihydro-1-benzofuran-5-ylmethyl)(3-thienylmethyl)amino]butan-1-ol

理论计算性质

JChem

• Acid pKa: 15.111936
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5557954
• LogD (pH = 7.4): 2.2731411
• Log P: 3.5507703
• 摩尔折射率: 91.327 cm^3
• 极化性: 35.31048 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.71
• LOG S: -3.68
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 7