[4-(2-methyl-4-phenylpyrimidine-5-carbonyl)-1,4-oxazepan-6-yl]methanol

• ChemBase编号: 492831
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(C(=O)N2CC(COCC2)CO)c(nc(nc1)C)c1ccccc1
• Canonical SMILES: OCC1COCCN(C1)C(=O)c1cnc(nc1c1ccccc1)C
• InChI: InChI=1S/C18H21N3O3/c1-13-19-9-16(17(20-13)15-5-3-2-4-6-15)18(23)21-7-8-24-12-14(10-21)11-22/h2-6,9,14,22H,7-8,10-12H2,1H3
• InChIKey: WGWKTWBUKNKKMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(2-methyl-4-phenylpyrimidine-5-carbonyl)-1,4-oxazepan-6-yl]methanol
• IUPAC传统名: [4-(2-methyl-4-phenylpyrimidine-5-carbonyl)-1,4-oxazepan-6-yl]methanol
• 别名: {4-[(2-methyl-4-phenylpyrimidin-5-yl)carbonyl]-1,4-oxazepan-6-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.357725
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8812395
• LogD (pH = 7.4): 0.8813983
• Log P: 0.88140035
• 摩尔折射率: 90.9069 cm^3
• 极化性: 35.722572 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.76
• LOG S: -2.25
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 3