1-(6-{methyl[(3-phenyl-1,2-oxazol-5-yl)methyl]amino}pyridin-2-yl)ethan-1-ol

• ChemBase编号: 773807
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: n1c(cc(o1)CN(c1nc(C(O)C)ccc1)C)c1ccccc1
• Canonical SMILES: CN(c1cccc(n1)C(O)C)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C18H19N3O2/c1-13(22)16-9-6-10-18(19-16)21(2)12-15-11-17(20-23-15)14-7-4-3-5-8-14/h3-11,13,22H,12H2,1-2H3
• InChIKey: MDGCUKKHBPDZLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-{methyl[(3-phenyl-1,2-oxazol-5-yl)methyl]amino}pyridin-2-yl)ethan-1-ol
• IUPAC传统名: 1-(6-{methyl[(3-phenyl-1,2-oxazol-5-yl)methyl]amino}pyridin-2-yl)ethanol
• 别名: 1-(6-{methyl[(3-phenyl-5-isoxazolyl)methyl]amino}-2-pyridinyl)ethanol

理论计算性质

JChem

• 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
• Acid pKa: 14.157415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8309512
• LogD (pH = 7.4): 3.3688562
• Log P: 3.3830564
• 摩尔折射率: 90.1271 cm^3
• 极化性: 35.08269 Å^3

Provided by Chembridge

• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.1