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

• ChemBase编号: 553487
• 分子式: C15H19N3O3
• 平均质量: 289.32966
• 单一同位素质量: 289.14264148
• SMILES: c1(c(cc2c(c1)OCCO2)OC)CN(Cc1n[nH]cc1)C
• Canonical SMILES: COc1cc2OCCOc2cc1CN(Cc1n[nH]cc1)C
• InChI: InChI=1S/C15H19N3O3/c1-18(10-12-3-4-16-17-12)9-11-7-14-15(8-13(11)19-2)21-6-5-20-14/h3-4,7-8H,5-6,9-10H2,1-2H3,(H,16,17)
• InChIKey: OFPZWKIQCXVBJY-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](methyl)(1H-pyrazol-3-ylmethyl)amine
• IUPAC传统名: [(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl](methyl)(1H-pyrazol-3-ylmethyl)amine
• 别名: 1-(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-(1H-pyrazol-3-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 14.19096
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6861967
• LogD (pH = 7.4): 1.3591647
• Log P: 1.3802328
• 摩尔折射率: 79.7991 cm^3
• 极化性: 30.61039 Å^3
• 极化表面积: 59.61 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: 1
• Log P: 1.46
• LOG S: -1.55
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 5