2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 374466
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: N1(C(CN(Cc2cc3c(OCCO3)cc2)CC1)CCO)Cc1oc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H28N2O4/c1-16-2-4-19(27-16)15-23-8-7-22(14-18(23)6-9-24)13-17-3-5-20-21(12-17)26-11-10-25-20/h2-5,12,18,24H,6-11,13-15H2,1H3
• InChIKey: UKWRHPDGYZRXBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl]ethanol
• 别名: 2-{4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(5-methyl-2-furyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.9217415
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6473081
• LogD (pH = 7.4): 1.0964909
• Log P: 1.6888006
• 摩尔折射率: 104.5893 cm^3
• 极化性: 40.53254 Å^3
• 极化表面积: 58.31 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: 6
• 质子供体: 1
• Log P: 3.38
• LOG S: -1.09
• 极化表面积: 58.31 Å^2
• 可自由旋转的化学键: 6