1-(3-{[({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)amino]methyl}phenyl)ethan-1-one

• ChemBase编号: 735614
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: c1(c(CNCc2cc(C(=O)C)ccc2)cccn1)Oc1cnc(cc1)C
• Canonical SMILES: Cc1ccc(cn1)Oc1ncccc1CNCc1cccc(c1)C(=O)C
• InChI: InChI=1S/C21H21N3O2/c1-15-8-9-20(14-24-15)26-21-19(7-4-10-23-21)13-22-12-17-5-3-6-18(11-17)16(2)25/h3-11,14,22H,12-13H2,1-2H3
• InChIKey: ZXPIYWKHABMSKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)amino]methyl}phenyl)ethan-1-one
• IUPAC传统名: 1-(3-{[({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)amino]methyl}phenyl)ethanone
• 别名: 1-(3-{[({2-[(6-methyl-3-pyridinyl)oxy]-3-pyridinyl}methyl)amino]methyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 16.060705
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.0077598765
• LogD (pH = 7.4): 1.8758842
• Log P: 2.6044853
• 摩尔折射率: 101.1534 cm^3
• 极化性: 39.16587 Å^3
• 极化表面积: 64.11 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: 1.71
• LOG S: -4.27
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 7