[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl](methyl){[2-(propan-2-yl)pyrimidin-4-yl]methyl}amine

• ChemBase编号: 589052
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: n1c(nccc1CN(C(c1cc2c(OCCO2)cc1)C)C)C(C)C
• Canonical SMILES: CN(C(c1ccc2c(c1)OCCO2)C)Cc1ccnc(n1)C(C)C
• InChI: InChI=1S/C19H25N3O2/c1-13(2)19-20-8-7-16(21-19)12-22(4)14(3)15-5-6-17-18(11-15)24-10-9-23-17/h5-8,11,13-14H,9-10,12H2,1-4H3
• InChIKey: PVUCVQBCOWRHIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl](methyl){[2-(propan-2-yl)pyrimidin-4-yl]methyl}amine
• IUPAC传统名: [1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl][(2-isopropylpyrimidin-4-yl)methyl]methylamine
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-isopropylpyrimidin-4-yl)methyl]-N-methylethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0116482
• LogD (pH = 7.4): 3.2886999
• Log P: 3.402087
• 摩尔折射率: 94.5574 cm^3
• 极化性: 36.773468 Å^3
• 极化表面积: 47.48 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: 2.47
• LOG S: -2.69
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 5