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

• ChemBase编号: 695625
• 分子式: C18H23NO4
• 平均质量: 317.37952
• 单一同位素质量: 317.16270822
• SMILES: N(Cc1occc1)(Cc1cc2c(OCCO2)cc1)C(CO)CC
• Canonical SMILES: CCC(N(Cc1ccco1)Cc1ccc2c(c1)OCCO2)CO
• InChI: InChI=1S/C18H23NO4/c1-2-15(13-20)19(12-16-4-3-7-21-16)11-14-5-6-17-18(10-14)23-9-8-22-17/h3-7,10,15,20H,2,8-9,11-13H2,1H3
• InChIKey: PPBROAROIIDLGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(furan-2-ylmethyl)amino]butan-1-ol
• IUPAC传统名: 2-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(furan-2-ylmethyl)amino]butan-1-ol
• 别名: 2-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(2-furylmethyl)amino]butan-1-ol

理论计算性质

JChem

• Acid pKa: 15.111816
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.11032019
• LogD (pH = 7.4): 1.6622827
• Log P: 2.4614904
• 摩尔折射率: 87.7967 cm^3
• 极化性: 34.28643 Å^3
• 极化表面积: 55.07 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: 5
• 质子供体: 1
• Log P: 3.11
• LOG S: -3.17
• 极化表面积: 55.07 Å^2
• 可自由旋转的化学键: 7