2-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)-4-(pyridin-2-yl)phenol

• ChemBase编号: 452889
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: c1(onc(c1)C)CN(Cc1cc(c2ncccc2)ccc1O)C
• Canonical SMILES: CN(Cc1cc(ccc1O)c1ccccn1)Cc1onc(c1)C
• InChI: InChI=1S/C18H19N3O2/c1-13-9-16(23-20-13)12-21(2)11-15-10-14(6-7-18(15)22)17-5-3-4-8-19-17/h3-10,22H,11-12H2,1-2H3
• InChIKey: RJKPVTRMCNJVOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)-4-(pyridin-2-yl)phenol
• IUPAC传统名: 2-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)-4-(pyridin-2-yl)phenol
• 别名: 2-({methyl[(3-methyl-5-isoxazolyl)methyl]amino}methyl)-4-(2-pyridinyl)phenol

理论计算性质

JChem

• Acid pKa: 7.6189556
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.15594926
• LogD (pH = 7.4): 1.8448471
• Log P: 2.0595088
• 摩尔折射率: 89.7125 cm^3
• 极化性: 35.37469 Å^3
• 极化表面积: 62.39 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: 1.72
• LOG S: -3.18
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 5