(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)({[2-(furan-2-yl)pyrimidin-5-yl]methyl})methylamine

• ChemBase编号: 427709
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: c1(ncc(cn1)CN(CC1Oc2c(OC1)cccc2)C)c1occc1
• Canonical SMILES: CN(CC1COc2c(O1)cccc2)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C19H19N3O3/c1-22(12-15-13-24-16-5-2-3-6-17(16)25-15)11-14-9-20-19(21-10-14)18-7-4-8-23-18/h2-10,15H,11-13H2,1H3
• InChIKey: QYMDBNINEVVIFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl)({[2-(furan-2-yl)pyrimidin-5-yl]methyl})methylamine
• IUPAC传统名: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl)({[2-(furan-2-yl)pyrimidin-5-yl]methyl})methylamine
• 别名: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl){[2-(2-furyl)pyrimidin-5-yl]methyl}methylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9730464
• LogD (pH = 7.4): 2.4635222
• Log P: 2.6753833
• 摩尔折射率: 103.7836 cm^3
• 极化性: 36.64409 Å^3
• 极化表面积: 60.62 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: 6
• 质子供体: 0
• Log P: 2.48
• LOG S: -2.77
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 5