N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

• ChemBase编号: 862830
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(cn(nc1)C)CN(C1CC1)Cc1cc2c(OCCO2)cc1
• Canonical SMILES: Cn1ncc(c1)CN(C1CC1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H21N3O2/c1-19-10-14(9-18-19)12-20(15-3-4-15)11-13-2-5-16-17(8-13)22-7-6-21-16/h2,5,8-10,15H,3-4,6-7,11-12H2,1H3
• InChIKey: GAZRDCXRDUDLAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclopropanamine
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[(1-methylpyrazol-4-yl)methyl]cyclopropanamine
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.09298253
• LogD (pH = 7.4): 1.5991049
• Log P: 2.045673
• 摩尔折射率: 96.2853 cm^3
• 极化性: 32.796482 Å^3
• 极化表面积: 39.52 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: 4
• 质子供体: 0
• Log P: 2.14
• LOG S: -2.2
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 5