[(3-cyclopropyl-1H-pyrazol-5-yl)methyl][1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]methylamine

• ChemBase编号: 718876
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: n1c(cc([nH]1)CN(C(c1cc2c(OCCO2)cc1)C)C)C1CC1
• Canonical SMILES: CN(C(c1ccc2c(c1)OCCO2)C)Cc1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C18H23N3O2/c1-12(14-5-6-17-18(9-14)23-8-7-22-17)21(2)11-15-10-16(20-19-15)13-3-4-13/h5-6,9-10,12-13H,3-4,7-8,11H2,1-2H3,(H,19,20)
• InChIKey: WYSSDBYYFABZCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-cyclopropyl-1H-pyrazol-5-yl)methyl][1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]methylamine
• IUPAC传统名: [(5-cyclopropyl-2H-pyrazol-3-yl)methyl][1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]methylamine
• 别名: N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylethanamine

理论计算性质

Provided by Chembridge

• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.79
• LOG S: -3.52

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.449773
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.78063905
• LogD (pH = 7.4): 2.3881087
• Log P: 2.7041748
• 摩尔折射率: 90.1451 cm^3
• 极化性: 34.63762 Å^3
• 极化表面积: 50.38 Å^2