({3-methoxy-2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)[(3-methyl-1H-pyrazol-5-yl)methyl]amine

• ChemBase编号: 680716
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: n1[nH]c(cc1C)CNCc1c(c(OC)ccc1)OCCN1CCOCC1
• Canonical SMILES: COc1cccc(c1OCCN1CCOCC1)CNCc1[nH]nc(c1)C
• InChI: InChI=1S/C19H28N4O3/c1-15-12-17(22-21-15)14-20-13-16-4-3-5-18(24-2)19(16)26-11-8-23-6-9-25-10-7-23/h3-5,12,20H,6-11,13-14H2,1-2H3,(H,21,22)
• InChIKey: IVDNPLHIVXBSEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({3-methoxy-2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)[(3-methyl-1H-pyrazol-5-yl)methyl]amine
• IUPAC传统名: ({3-methoxy-2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)[(5-methyl-2H-pyrazol-3-yl)methyl]amine
• 别名: 1-[3-methoxy-2-(2-morpholin-4-ylethoxy)phenyl]-N-[(3-methyl-1H-pyrazol-5-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.613847
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5908405
• LogD (pH = 7.4): 0.7590828
• Log P: 1.0964246
• 摩尔折射率: 102.095 cm^3
• 极化性: 39.432003 Å^3
• 极化表面积: 71.64 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.81
• LOG S: -1.51
• 极化表面积: 71.64 Å^2
• 可自由旋转的化学键: 9