(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(propan-2-yl)[(trimethyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 491282
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(c(n(nc1C)C)C)CN(Cc1cc2c(OCCO2)cc1)C(C)C
• Canonical SMILES: CC(N(Cc1c(C)nn(c1C)C)Cc1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C19H27N3O2/c1-13(2)22(12-17-14(3)20-21(5)15(17)4)11-16-6-7-18-19(10-16)24-9-8-23-18/h6-7,10,13H,8-9,11-12H2,1-5H3
• InChIKey: RNHAABCMFWXGLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(propan-2-yl)[(trimethyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(isopropyl)[(trimethylpyrazol-4-yl)methyl]amine
• 别名: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)isopropyl[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.016276
• LogD (pH = 7.4): 1.7566777
• Log P: 2.6844227
• 摩尔折射率: 107.9827 cm^3
• 极化性: 37.049202 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: 3.06
• LOG S: -3.21
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 5