[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 441675
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(c(nn(c1)CC=C)C)CNCc1c(cc2c(c1)OCCO2)OC
• Canonical SMILES: C=CCn1nc(c(c1)CNCc1cc2OCCOc2cc1OC)C
• InChI: InChI=1S/C18H23N3O3/c1-4-5-21-12-15(13(2)20-21)11-19-10-14-8-17-18(9-16(14)22-3)24-7-6-23-17/h4,8-9,12,19H,1,5-7,10-11H2,2-3H3
• InChIKey: VNUFOYAMIJZNPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: [(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl})amine
• 别名: 1-(1-allyl-3-methyl-1H-pyrazol-4-yl)-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.378745
• LogD (pH = 7.4): 1.3365009
• Log P: 1.9020091
• 摩尔折射率: 103.9968 cm^3
• 极化性: 35.802135 Å^3
• 极化表面积: 57.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.69
• LOG S: -2.04
• 极化表面积: 57.54 Å^2
• 可自由旋转的化学键: 7