4-(4-methyl-2-phenylpyrimidine-5-carbonyl)-1,4-oxazepan-6-ol

• ChemBase编号: 415012
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: C(=O)(c1c(nc(nc1)c1ccccc1)C)N1CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)C(=O)c1cnc(nc1C)c1ccccc1
• InChI: InChI=1S/C17H19N3O3/c1-12-15(17(22)20-7-8-23-11-14(21)10-20)9-18-16(19-12)13-5-3-2-4-6-13/h2-6,9,14,21H,7-8,10-11H2,1H3
• InChIKey: OVHSSKHTSCDKBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078378
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9237713
• LogD (pH = 7.4): 0.9238099
• Log P: 0.9238105
• 摩尔折射率: 96.6337 cm^3
• 极化性: 33.21235 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.2
• LOG S: -2.62
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 2