2-{[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)(methyl)amino]methyl}-6-methoxyphenol

• ChemBase编号: 838066
• 分子式: C18H21NO4
• 平均质量: 315.36364
• 单一同位素质量: 315.14705816
• SMILES: c1(c(c(OC)ccc1)O)CN(CC1Oc2c(OC1)cccc2)C
• Canonical SMILES: COc1cccc(c1O)CN(CC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C18H21NO4/c1-19(10-13-6-5-9-17(21-2)18(13)20)11-14-12-22-15-7-3-4-8-16(15)23-14/h3-9,14,20H,10-12H2,1-2H3
• InChIKey: LLWKAAQGTPKVSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)(methyl)amino]methyl}-6-methoxyphenol
• IUPAC传统名: 2-{[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)(methyl)amino]methyl}-6-methoxyphenol
• 别名: 2-{[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)(methyl)amino]methyl}-6-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.328709
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.043368142
• LogD (pH = 7.4): 1.7945966
• Log P: 2.4835582
• 摩尔折射率: 87.7614 cm^3
• 极化性: 34.401062 Å^3
• 极化表面积: 51.16 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: 5
• 质子供体: 1
• Log P: 3.07
• LOG S: -3.11
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 5