N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-2-methylpyrimidine-5-carboxamide

• ChemBase编号: 527800
• 分子式: C16H19N3O4
• 平均质量: 317.33976
• 单一同位素质量: 317.1375561
• SMILES: c1(C(=O)NCC(COc2cc(OC)ccc2)O)cnc(nc1)C
• Canonical SMILES: COc1cccc(c1)OCC(CNC(=O)c1cnc(nc1)C)O
• InChI: InChI=1S/C16H19N3O4/c1-11-17-7-12(8-18-11)16(21)19-9-13(20)10-23-15-5-3-4-14(6-15)22-2/h3-8,13,20H,9-10H2,1-2H3,(H,19,21)
• InChIKey: FKVAPXKEZHEJCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-2-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-2-methylpyrimidine-5-carboxamide
• 别名: N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-2-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.131939
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.33928815
• LogD (pH = 7.4): 0.33930597
• Log P: 0.33930695
• 摩尔折射率: 84.2997 cm^3
• 极化性: 32.12225 Å^3
• 极化表面积: 93.57 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: 6
• 质子供体: 2
• Log P: 0.58
• LOG S: -2.01
• 极化表面积: 93.57 Å^2
• 可自由旋转的化学键: 7