(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)(methyl){[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}amine

• ChemBase编号: 777478
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: n1(c(CN(CC2Oc3c(OC2)cccc3)C)ccc1)c1ncccn1
• Canonical SMILES: CN(Cc1cccn1c1ncccn1)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C19H20N4O2/c1-22(13-16-14-24-17-7-2-3-8-18(17)25-16)12-15-6-4-11-23(15)19-20-9-5-10-21-19/h2-11,16H,12-14H2,1H3
• InChIKey: KSZRJHYQAFTNQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl)(methyl){[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC传统名: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl)(methyl){[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}amine
• 别名: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl)methyl[(1-pyrimidin-2-yl-1H-pyrrol-2-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.58232063
• LogD (pH = 7.4): 2.327439
• Log P: 2.9260585
• 摩尔折射率: 105.5575 cm^3
• 极化性: 36.806206 Å^3
• 极化表面积: 52.41 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: 0
• Log P: 2.72
• LOG S: -2.97
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 5